(3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C54H68ClF2N9O8 — CID 146476836

IUPAC(3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCCCCCCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)ccc2C[C@H]1C(N)=O)C(C)(C)C
InChIInChI=1S/C54H68ClF2N9O8/c1-32(60-6)50(69)63-47(54(3,4)5)53(72)66-31-37-27-39(19-16-35(37)28-42(66)49(59)68)73-26-12-10-8-7-9-11-13-44(67)64-22-24-65(25-23-64)52(71)34-14-17-38(18-15-34)62-51(70)36-29-43(48(58)61-30-36)74-33(2)45-41(56)21-20-40(55)46(45)57/h14-21,27,29-30,32-33,42,47,60H,7-13,22-26,28,31H2,1-6H3,(H2,58,61)(H2,59,68)(H,62,70)(H,63,69)/t32-,33+,42-,47+/m0/s1
InChIKeyOVLABJMEDCNWGZ-GXEYYOTDSA-N
MW1044.64 g/mol
LogP6.96
Rot. Bonds21

About (3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 146476836) has the molecular formula C54H68ClF2N9O8 and a molecular weight of 1044.64 g/mol. Its IUPAC name is (3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID146476836
Molecular FormulaC54H68ClF2N9O8
Molecular Weight1044.64 g/mol
Exact Mass1043.48
IUPAC Name(3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCCCCCCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)ccc2C[C@H]1C(N)=O)C(C)(C)C
InChIInChI=1S/C54H68ClF2N9O8/c1-32(60-6)50(69)63-47(54(3,4)5)53(72)66-31-37-27-39(19-16-35(37)28-42(66)49(59)68)73-26-12-10-8-7-9-11-13-44(67)64-22-24-65(25-23-64)52(71)34-14-17-38(18-15-34)62-51(70)36-29-43(48(58)61-30-36)74-33(2)45-41(56)21-20-40(55)46(45)57/h14-21,27,29-30,32-33,42,47,60H,7-13,22-26,28,31H2,1-6H3,(H2,58,61)(H2,59,68)(H,62,70)(H,63,69)/t32-,33+,42-,47+/m0/s1
InChIKeyOVLABJMEDCNWGZ-GXEYYOTDSA-N
XLogP6.96
TPSA231.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.64
LogP ≤ 56.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 146477136
6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 167664387
6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[(Z)-2-cyclobutylethenyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 167264482
tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 122648922
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[10-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
CID 155142483
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[2-[2-[2-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 122648899
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 58886040
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone
CID 21110887
(3S)-7-[9-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167264415
[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 21110910
(3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167623980
(3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167264258

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 146476836) is (3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCCCCCCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)ccc2C[C@H]1C(N)=O)C(C)(C)C.
What is the InChIKey of (3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OVLABJMEDCNWGZ-GXEYYOTDSA-N. The full InChI is InChI=1S/C54H68ClF2N9O8/c1-32(60-6)50(69)63-47(54(3,4)5)53(72)66-31-37-27-39(19-16-35(37)28-42(66)49(59)68)73-26-12-10-8-7-9-11-13-44(67)64-22-24-65(25-23-64)52(71)34-14-17-38(18-15-34)62-51(70)36-29-43(48(58)61-30-36)74-33(2)45-41(56)21-20-40(55)46(45)57/h14-21,27,29-30,32-33,42,47,60H,7-13,22-26,28,31H2,1-6H3,(H2,58,61)(H2,59,68)(H,62,70)(H,63,69)/t32-,33+,42-,47+/m0/s1.
What are the key properties of (3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1044.64 g/mol, XLogP of 6.96, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[9-[4-[4-[[6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]pyridine-3-carbonyl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 146476836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).