(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid

C33H29ClF2N4O4 — CID 90060510

IUPAC(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid
SMILESCc1[nH]c2cc3c(cc2c1C(=O)O)-c1ccnc(c1)[C@@H](N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O)CCC[C@@H](C)C(=O)N3
InChIInChI=1S/C33H29ClF2N4O4/c1-16-4-3-5-27(40-11-9-19(13-28(40)41)30-23(35)7-6-22(34)31(30)36)26-12-18(8-10-37-26)20-14-21-25(15-24(20)39-32(16)42)38-17(2)29(21)33(43)44/h6-8,10,12-16,27,38H,3-5,9,11H2,1-2H3,(H,39,42)(H,43,44)/t16-,27+/m1/s1
InChIKeyNVRLHRULRRIJBY-JWIGPWBQSA-N
MW619.07 g/mol
LogP7.28
Rot. Bonds3

About (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid

(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid (PubChem CID 90060510) has the molecular formula C33H29ClF2N4O4 and a molecular weight of 619.07 g/mol. Its IUPAC name is (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid
PubChem CID90060510
Molecular FormulaC33H29ClF2N4O4
Molecular Weight619.07 g/mol
Exact Mass618.18
IUPAC Name(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid
SMILESCc1[nH]c2cc3c(cc2c1C(=O)O)-c1ccnc(c1)[C@@H](N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O)CCC[C@@H](C)C(=O)N3
InChIInChI=1S/C33H29ClF2N4O4/c1-16-4-3-5-27(40-11-9-19(13-28(40)41)30-23(35)7-6-22(34)31(30)36)26-12-18(8-10-37-26)20-14-21-25(15-24(20)39-32(16)42)38-17(2)29(21)33(43)44/h6-8,10,12-16,27,38H,3-5,9,11H2,1-2H3,(H,39,42)(H,43,44)/t16-,27+/m1/s1
InChIKeyNVRLHRULRRIJBY-JWIGPWBQSA-N
XLogP7.28
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.07
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid with MolForge

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Related Compounds

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(10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid
CID 90060514
(S)-4-(1-(1-(3-chlorobenzyl)-5-fluoro-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890616
5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 70692373
3-[(1-Acetylindole-3-carbonyl)amino]-5-(3-chlorophenyl)benzoic acid
CID 141736380
3-[({(2S,4R)-1-[2-(3-Acetyl-indol-1-yl)-acetyl]-4-fluoro-pyrrolidine-2-carbonyl}-amino)-methyl]-5-chloro-4-fluoro-benzoic acid
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3-acetyl-1-[2-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-7-carboxylic acid
CID 71042531
2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71075143
5-[4-(1-acetylpiperidin-4-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid
CID 86698719
(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaen-12-one
CID 90060409
methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate
CID 90060620

Frequently Asked Questions

What is the IUPAC name of (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid?
The IUPAC name of (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid (CID 90060510) is (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid.
What is the SMILES notation for (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid?
The canonical SMILES for (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid is Cc1[nH]c2cc3c(cc2c1C(=O)O)-c1ccnc(c1)[C@@H](N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O)CCC[C@@H](C)C(=O)N3.
What is the InChIKey of (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid?
The InChIKey is NVRLHRULRRIJBY-JWIGPWBQSA-N. The full InChI is InChI=1S/C33H29ClF2N4O4/c1-16-4-3-5-27(40-11-9-19(13-28(40)41)30-23(35)7-6-22(34)31(30)36)26-12-18(8-10-37-26)20-14-21-25(15-24(20)39-32(16)42)38-17(2)29(21)33(43)44/h6-8,10,12-16,27,38H,3-5,9,11H2,1-2H3,(H,39,42)(H,43,44)/t16-,27+/m1/s1.
What are the key properties of (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid?
(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid has a molecular weight of 619.07 g/mol, XLogP of 7.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid is sourced from PubChem (CID 90060510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).