N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C47H54ClF2N9O7S — CID 155124832

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccn[nH]3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C47H54ClF2N9O7S/c1-28-40(67-27-53-28)31-7-5-29(6-8-31)23-52-44(63)38-22-34(60)25-59(38)45(64)41(46(2,3)4)56-39(61)16-20-65-26-30-14-18-58(19-15-30)42-36(37-13-17-54-57-37)21-32(24-51-42)43(62)55-33-9-11-35(12-10-33)66-47(48,49)50/h5-13,17,21,24,27,30,34,38,41,60H,14-16,18-20,22-23,25-26H2,1-4H3,(H,52,63)(H,54,57)(H,55,62)(H,56,61)/t34-,38+,41?/m1/s1
InChIKeyQFILAJIWUBTSKP-QSCVEVJMSA-N
MW962.52 g/mol
LogP6.76
Rot. Bonds17

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 155124832) has the molecular formula C47H54ClF2N9O7S and a molecular weight of 962.52 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID155124832
Molecular FormulaC47H54ClF2N9O7S
Molecular Weight962.52 g/mol
Exact Mass961.35
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccn[nH]3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C47H54ClF2N9O7S/c1-28-40(67-27-53-28)31-7-5-29(6-8-31)23-52-44(63)38-22-34(60)25-59(38)45(64)41(46(2,3)4)56-39(61)16-20-65-26-30-14-18-58(19-15-30)42-36(37-13-17-54-57-37)21-32(24-51-42)43(62)55-33-9-11-35(12-10-33)66-47(48,49)50/h5-13,17,21,24,27,30,34,38,41,60H,14-16,18-20,22-23,25-26H2,1-4H3,(H,52,63)(H,54,57)(H,55,62)(H,56,61)/t34-,38+,41?/m1/s1
InChIKeyQFILAJIWUBTSKP-QSCVEVJMSA-N
XLogP6.76
TPSA204.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.52
LogP ≤ 56.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 155124832) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccn[nH]3)CC2)C(C)(C)C)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is QFILAJIWUBTSKP-QSCVEVJMSA-N. The full InChI is InChI=1S/C47H54ClF2N9O7S/c1-28-40(67-27-53-28)31-7-5-29(6-8-31)23-52-44(63)38-22-34(60)25-59(38)45(64)41(46(2,3)4)56-39(61)16-20-65-26-30-14-18-58(19-15-30)42-36(37-13-17-54-57-37)21-32(24-51-42)43(62)55-33-9-11-35(12-10-33)66-47(48,49)50/h5-13,17,21,24,27,30,34,38,41,60H,14-16,18-20,22-23,25-26H2,1-4H3,(H,52,63)(H,54,57)(H,55,62)(H,56,61)/t34-,38+,41?/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 962.52 g/mol, XLogP of 6.76, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[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]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155124832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).