3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C58H74F2N12O6S — CID 166982525

IUPAC3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESC=C1C[C@@H](C(=O)NCc2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)CCCCCCNC(=O)Cn2cc(-c3cc4c(cc3C(F)F)N(c3nn(C5CCOCC5)c5c3CN(C(=O)NC)CC5)CCC4)cn2)C(C)(C)C)C1
InChIInChI=1S/C58H74F2N12O6S/c1-36-26-48(55(75)63-29-38-14-16-39(17-15-38)51-37(2)64-35-79-51)71(31-36)56(76)52(58(3,4)5)66-49(73)13-9-7-8-10-21-62-50(74)34-69-32-41(30-65-69)43-27-40-12-11-22-70(47(40)28-44(43)53(59)60)54-45-33-68(57(77)61-6)23-18-46(45)72(67-54)42-19-24-78-25-20-42/h14-17,27-28,30,32,35,42,48,52-53H,1,7-13,18-26,29,31,33-34H2,2-6H3,(H,61,77)(H,62,74)(H,63,75)(H,66,73)/t48-,52+/m0/s1
InChIKeyZJWHUXWNSUOSQS-MMIXBQHVSA-N
MW1105.37 g/mol
LogP8.32
Rot. Bonds19

About 3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 166982525) has the molecular formula C58H74F2N12O6S and a molecular weight of 1105.37 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID166982525
Molecular FormulaC58H74F2N12O6S
Molecular Weight1105.37 g/mol
Exact Mass1104.55
IUPAC Name3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESC=C1C[C@@H](C(=O)NCc2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)CCCCCCNC(=O)Cn2cc(-c3cc4c(cc3C(F)F)N(c3nn(C5CCOCC5)c5c3CN(C(=O)NC)CC5)CCC4)cn2)C(C)(C)C)C1
InChIInChI=1S/C58H74F2N12O6S/c1-36-26-48(55(75)63-29-38-14-16-39(17-15-38)51-37(2)64-35-79-51)71(31-36)56(76)52(58(3,4)5)66-49(73)13-9-7-8-10-21-62-50(74)34-69-32-41(30-65-69)43-27-40-12-11-22-70(47(40)28-44(43)53(59)60)54-45-33-68(57(77)61-6)23-18-46(45)72(67-54)42-19-24-78-25-20-42/h14-17,27-28,30,32,35,42,48,52-53H,1,7-13,18-26,29,31,33-34H2,2-6H3,(H,61,77)(H,62,74)(H,63,75)(H,66,73)/t48-,52+/m0/s1
InChIKeyZJWHUXWNSUOSQS-MMIXBQHVSA-N
XLogP8.32
TPSA200.95 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.37
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 166982525) is 3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is C=C1C[C@@H](C(=O)NCc2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)CCCCCCNC(=O)Cn2cc(-c3cc4c(cc3C(F)F)N(c3nn(C5CCOCC5)c5c3CN(C(=O)NC)CC5)CCC4)cn2)C(C)(C)C)C1.
What is the InChIKey of 3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is ZJWHUXWNSUOSQS-MMIXBQHVSA-N. The full InChI is InChI=1S/C58H74F2N12O6S/c1-36-26-48(55(75)63-29-38-14-16-39(17-15-38)51-37(2)64-35-79-51)71(31-36)56(76)52(58(3,4)5)66-49(73)13-9-7-8-10-21-62-50(74)34-69-32-41(30-65-69)43-27-40-12-11-22-70(47(40)28-44(43)53(59)60)54-45-33-68(57(77)61-6)23-18-46(45)72(67-54)42-19-24-78-25-20-42/h14-17,27-28,30,32,35,42,48,52-53H,1,7-13,18-26,29,31,33-34H2,2-6H3,(H,61,77)(H,62,74)(H,63,75)(H,66,73)/t48-,52+/m0/s1.
What are the key properties of 3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 1105.37 g/mol, XLogP of 8.32, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-6-[1-[2-[[7-[[(2S)-3,3-dimethyl-1-[(2S)-4-methylidene-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-7-oxoheptyl]amino]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 166982525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).