N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C23H18ClF2N5O4 — CID 118195198

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESN#Cc1ccncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C23H18ClF2N5O4/c24-23(25,26)35-16-3-1-15(2-4-16)30-22(34)14-7-17(18-10-28-6-5-13(18)8-27)21(29-9-14)31-11-19(32)20(33)12-31/h1-7,9-10,19-20,32-33H,11-12H2,(H,30,34)/t19-,20-/m0/s1
InChIKeyTZUXOBBLXUTNBL-PMACEKPBSA-N
MW501.88 g/mol
LogP2.98
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118195198) has the molecular formula C23H18ClF2N5O4 and a molecular weight of 501.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118195198
Molecular FormulaC23H18ClF2N5O4
Molecular Weight501.88 g/mol
Exact Mass501.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESN#Cc1ccncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C23H18ClF2N5O4/c24-23(25,26)35-16-3-1-15(2-4-16)30-22(34)14-7-17(18-10-28-6-5-13(18)8-27)21(29-9-14)31-11-19(32)20(33)12-31/h1-7,9-10,19-20,32-33H,11-12H2,(H,30,34)/t19-,20-/m0/s1
InChIKeyTZUXOBBLXUTNBL-PMACEKPBSA-N
XLogP2.98
TPSA131.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.88
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118195198) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide is N#Cc1ccncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is TZUXOBBLXUTNBL-PMACEKPBSA-N. The full InChI is InChI=1S/C23H18ClF2N5O4/c24-23(25,26)35-16-3-1-15(2-4-16)30-22(34)14-7-17(18-10-28-6-5-13(18)8-27)21(29-9-14)31-11-19(32)20(33)12-31/h1-7,9-10,19-20,32-33H,11-12H2,(H,30,34)/t19-,20-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 501.88 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118195198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).