N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C47H42Cl2F4N10O7 — CID 134511582

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCN(CC1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccc(C#N)n2C)C[C@@H]1O)C(=O)c1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)[nH]1
InChIInChI=1S/C47H42Cl2F4N10O7/c1-60(45(68)38-13-12-37(59-38)35-17-26(20-55-41(35)62-16-15-32(64)24-62)43(66)57-29-3-8-33(9-4-29)69-46(48,50)51)22-28-23-63(25-40(28)65)42-36(39-14-7-31(19-54)61(39)2)18-27(21-56-42)44(67)58-30-5-10-34(11-6-30)70-47(49,52)53/h3-14,17-18,20-21,28,32,40,59,64-65H,15-16,22-25H2,1-2H3,(H,57,66)(H,58,67)/t28?,32-,40+/m1/s1
InChIKeyRWTYRKVJZXTHAL-ZHFJFZHLSA-N
MW1005.81 g/mol
LogP7.33
Rot. Bonds15

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 134511582) has the molecular formula C47H42Cl2F4N10O7 and a molecular weight of 1005.81 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID134511582
Molecular FormulaC47H42Cl2F4N10O7
Molecular Weight1005.81 g/mol
Exact Mass1004.26
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCN(CC1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccc(C#N)n2C)C[C@@H]1O)C(=O)c1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)[nH]1
InChIInChI=1S/C47H42Cl2F4N10O7/c1-60(45(68)38-13-12-37(59-38)35-17-26(20-55-41(35)62-16-15-32(64)24-62)43(66)57-29-3-8-33(9-4-29)69-46(48,50)51)22-28-23-63(25-40(28)65)42-36(39-14-7-31(19-54)61(39)2)18-27(21-56-42)44(67)58-30-5-10-34(11-6-30)70-47(49,52)53/h3-14,17-18,20-21,28,32,40,59,64-65H,15-16,22-25H2,1-2H3,(H,57,66)(H,58,67)/t28?,32-,40+/m1/s1
InChIKeyRWTYRKVJZXTHAL-ZHFJFZHLSA-N
XLogP7.33
TPSA214.20 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.81
LogP ≤ 57.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 134511582) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is CN(CC1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccc(C#N)n2C)C[C@@H]1O)C(=O)c1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)[nH]1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is RWTYRKVJZXTHAL-ZHFJFZHLSA-N. The full InChI is InChI=1S/C47H42Cl2F4N10O7/c1-60(45(68)38-13-12-37(59-38)35-17-26(20-55-41(35)62-16-15-32(64)24-62)43(66)57-29-3-8-33(9-4-29)69-46(48,50)51)22-28-23-63(25-40(28)65)42-36(39-14-7-31(19-54)61(39)2)18-27(21-56-42)44(67)58-30-5-10-34(11-6-30)70-47(49,52)53/h3-14,17-18,20-21,28,32,40,59,64-65H,15-16,22-25H2,1-2H3,(H,57,66)(H,58,67)/t28?,32-,40+/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 1005.81 g/mol, XLogP of 7.33, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[5-[[(4R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(5-cyano-1-methylpyrrol-2-yl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]methyl-methylcarbamoyl]-1H-pyrrol-2-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134511582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).