N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C23H20ClF2N5O3 — CID 118044955

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCn1c(C#N)ccc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1
InChIInChI=1S/C23H20ClF2N5O3/c1-30-16(11-27)4-7-20(30)19-10-14(12-28-21(19)31-9-8-17(32)13-31)22(33)29-15-2-5-18(6-3-15)34-23(24,25)26/h2-7,10,12,17,32H,8-9,13H2,1H3,(H,29,33)/t17-/m1/s1
InChIKeyRULBCZWLIDRTDZ-QGZVFWFLSA-N
MW487.89 g/mol
LogP3.95
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118044955) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118044955
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCn1c(C#N)ccc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1
InChIInChI=1S/C23H20ClF2N5O3/c1-30-16(11-27)4-7-20(30)19-10-14(12-28-21(19)31-9-8-17(32)13-31)22(33)29-15-2-5-18(6-3-15)34-23(24,25)26/h2-7,10,12,17,32H,8-9,13H2,1H3,(H,29,33)/t17-/m1/s1
InChIKeyRULBCZWLIDRTDZ-QGZVFWFLSA-N
XLogP3.95
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118044955) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-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-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is Cn1c(C#N)ccc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is RULBCZWLIDRTDZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c1-30-16(11-27)4-7-20(30)19-10-14(12-28-21(19)31-9-8-17(32)13-31)22(33)29-15-2-5-18(6-3-15)34-23(24,25)26/h2-7,10,12,17,32H,8-9,13H2,1H3,(H,29,33)/t17-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 487.89 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1-methylpyrrol-2-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118044955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).