(2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C45H52F3N9O6S2 — CID 168946167

IUPAC(2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC#Cc2cnc(N)c3c(-c4ccc(NS(=O)(=O)C(F)F)c(F)c4)nn(C)c23)C(C)(C)C)cc1
InChIInChI=1S/C45H52F3N9O6S2/c1-26-39(64-25-52-26)28-16-14-27(15-17-28)22-51-42(60)34-21-31(58)24-57(34)43(61)40(45(2,3)4)53-35(59)13-11-9-7-6-8-10-12-30-23-50-41(49)36-37(54-56(5)38(30)36)29-18-19-33(32(46)20-29)55-65(62,63)44(47)48/h14-20,23,25,31,34,40,44,55,58H,6-9,11,13,21-22,24H2,1-5H3,(H2,49,50)(H,51,60)(H,53,59)/t31-,34+,40-/m1/s1
InChIKeyMRXBQIDQHICURB-ULZYXACLSA-N
MW936.10 g/mol
LogP6.25
Rot. Bonds16

About (2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 168946167) has the molecular formula C45H52F3N9O6S2 and a molecular weight of 936.10 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID168946167
Molecular FormulaC45H52F3N9O6S2
Molecular Weight936.10 g/mol
Exact Mass935.34
IUPAC Name(2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC#Cc2cnc(N)c3c(-c4ccc(NS(=O)(=O)C(F)F)c(F)c4)nn(C)c23)C(C)(C)C)cc1
InChIInChI=1S/C45H52F3N9O6S2/c1-26-39(64-25-52-26)28-16-14-27(15-17-28)22-51-42(60)34-21-31(58)24-57(34)43(61)40(45(2,3)4)53-35(59)13-11-9-7-6-8-10-12-30-23-50-41(49)36-37(54-56(5)38(30)36)29-18-19-33(32(46)20-29)55-65(62,63)44(47)48/h14-20,23,25,31,34,40,44,55,58H,6-9,11,13,21-22,24H2,1-5H3,(H2,49,50)(H,51,60)(H,53,59)/t31-,34+,40-/m1/s1
InChIKeyMRXBQIDQHICURB-ULZYXACLSA-N
XLogP6.25
TPSA214.53 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.10
LogP ≤ 56.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 168946167) is (2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC#Cc2cnc(N)c3c(-c4ccc(NS(=O)(=O)C(F)F)c(F)c4)nn(C)c23)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MRXBQIDQHICURB-ULZYXACLSA-N. The full InChI is InChI=1S/C45H52F3N9O6S2/c1-26-39(64-25-52-26)28-16-14-27(15-17-28)22-51-42(60)34-21-31(58)24-57(34)43(61)40(45(2,3)4)53-35(59)13-11-9-7-6-8-10-12-30-23-50-41(49)36-37(54-56(5)38(30)36)29-18-19-33(32(46)20-29)55-65(62,63)44(47)48/h14-20,23,25,31,34,40,44,55,58H,6-9,11,13,21-22,24H2,1-5H3,(H2,49,50)(H,51,60)(H,53,59)/t31-,34+,40-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 936.10 g/mol, XLogP of 6.25, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[9-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]non-8-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168946167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).