N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167659175) has the molecular formula C60H73F4N11O8S and a molecular weight of 1184.37 g/mol. Its IUPAC name is N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID	167659175
Molecular Formula	C60H73F4N11O8S
Molecular Weight	1184.37 g/mol
Exact Mass	1183.53
IUPAC Name	N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILES	Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCNC(=O)CCC(=O)N2CCN(c3ccc(-c4cc(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4F)cn3)CC2)C(C)(C)C)cc1
InChI	InChI=1S/C60H73F4N11O8S/c1-35-31-74(32-36(2)71(35)7)49-27-47(61)43(25-48(49)70-56(81)44-30-67-53(79)26-45(44)60(62,63)64)40-14-15-51(66-29-40)72-19-21-73(22-20-72)54(80)17-16-52(78)65-18-8-9-41(76)23-46(59(4,5)6)58(83)75-33-42(77)24-50(75)57(82)68-28-38-10-12-39(13-11-38)55-37(3)69-34-84-55/h10-15,25-27,29-30,34-36,42,46,50,77H,8-9,16-24,28,31-33H2,1-7H3,(H,65,78)(H,67,79)(H,68,82)(H,70,81)/t35-,36+,42-,46-,50+/m1/s1
InChIKey	CLCJFCOYENDHII-QIULQRRMSA-N
XLogP	7.03
TPSA	233.58 Å²
H-Bond Donors	5
H-Bond Acceptors	14
Rotatable Bonds	19
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.37
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167659175) is N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCNC(=O)CCC(=O)N2CCN(c3ccc(-c4cc(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4F)cn3)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is CLCJFCOYENDHII-QIULQRRMSA-N. The full InChI is InChI=1S/C60H73F4N11O8S/c1-35-31-74(32-36(2)71(35)7)49-27-47(61)43(25-48(49)70-56(81)44-30-67-53(79)26-45(44)60(62,63)64)40-14-15-51(66-29-40)72-19-21-73(22-20-72)54(80)17-16-52(78)65-18-8-9-41(76)23-46(59(4,5)6)58(83)75-33-42(77)24-50(75)57(82)68-28-38-10-12-39(13-11-38)55-37(3)69-34-84-55/h10-15,25-27,29-30,34-36,42,46,50,77H,8-9,16-24,28,31-33H2,1-7H3,(H,65,78)(H,67,79)(H,68,82)(H,70,81)/t35-,36+,42-,46-,50+/m1/s1.

What are the key properties of N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

Where does this data come from?

All data for N-[4-fluoro-5-[6-[4-[4-[[(6S)-6-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-4-oxooctyl]amino]-4-oxobutanoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167659175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).