N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

C50H58ClF2N9O8S — CID 155124851

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccnn3C3CCCCO3)C2)C(C)(C)C)cc1
InChIInChI=1S/C50H58ClF2N9O8S/c1-30-43(71-29-56-30)32-10-8-31(9-11-32)25-55-47(66)40-24-35(63)27-61(40)48(67)44(49(2,3)4)59-41(64)18-22-68-37-17-20-60(28-37)45-38(39-16-19-57-62(39)42-7-5-6-21-69-42)23-33(26-54-45)46(65)58-34-12-14-36(15-13-34)70-50(51,52)53/h8-16,19,23,26,29,35,37,40,42,44,63H,5-7,17-18,20-22,24-25,27-28H2,1-4H3,(H,55,66)(H,58,65)(H,59,64)/t35-,37?,40+,42?,44-/m1/s1
InChIKeyNPHHALKVVQVSSL-UFAZZYRBSA-N
MW1018.58 g/mol
LogP7.29
Rot. Bonds17

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 155124851) has the molecular formula C50H58ClF2N9O8S and a molecular weight of 1018.58 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
PubChem CID155124851
Molecular FormulaC50H58ClF2N9O8S
Molecular Weight1018.58 g/mol
Exact Mass1017.38
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccnn3C3CCCCO3)C2)C(C)(C)C)cc1
InChIInChI=1S/C50H58ClF2N9O8S/c1-30-43(71-29-56-30)32-10-8-31(9-11-32)25-55-47(66)40-24-35(63)27-61(40)48(67)44(49(2,3)4)59-41(64)18-22-68-37-17-20-60(28-37)45-38(39-16-19-57-62(39)42-7-5-6-21-69-42)23-33(26-54-45)46(65)58-34-12-14-36(15-13-34)70-50(51,52)53/h8-16,19,23,26,29,35,37,40,42,44,63H,5-7,17-18,20-22,24-25,27-28H2,1-4H3,(H,55,66)(H,58,65)(H,59,64)/t35-,37?,40+,42?,44-/m1/s1
InChIKeyNPHHALKVVQVSSL-UFAZZYRBSA-N
XLogP7.29
TPSA202.37 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.58
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (CID 155124851) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccnn3C3CCCCO3)C2)C(C)(C)C)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The InChIKey is NPHHALKVVQVSSL-UFAZZYRBSA-N. The full InChI is InChI=1S/C50H58ClF2N9O8S/c1-30-43(71-29-56-30)32-10-8-31(9-11-32)25-55-47(66)40-24-35(63)27-61(40)48(67)44(49(2,3)4)59-41(64)18-22-68-37-17-20-60(28-37)45-38(39-16-19-57-62(39)42-7-5-6-21-69-42)23-33(26-54-45)46(65)58-34-12-14-36(15-13-34)70-50(51,52)53/h8-16,19,23,26,29,35,37,40,42,44,63H,5-7,17-18,20-22,24-25,27-28H2,1-4H3,(H,55,66)(H,58,65)(H,59,64)/t35-,37?,40+,42?,44-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 1018.58 g/mol, XLogP of 7.29, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[[(2S)-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]pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155124851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).