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

C21H18ClF2N5O4 — CID 118195093

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H18ClF2N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)28-20(32)12-5-16(13-6-25-11-26-7-13)19(27-8-12)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H,28,32)/t17-,18-/m0/s1
InChIKeyINMCQZXOLSELDJ-ROUUACIJSA-N
MW477.86 g/mol
LogP2.50
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118195093) has the molecular formula C21H18ClF2N5O4 and a molecular weight of 477.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID118195093
Molecular FormulaC21H18ClF2N5O4
Molecular Weight477.86 g/mol
Exact Mass477.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H18ClF2N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)28-20(32)12-5-16(13-6-25-11-26-7-13)19(27-8-12)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H,28,32)/t17-,18-/m0/s1
InChIKeyINMCQZXOLSELDJ-ROUUACIJSA-N
XLogP2.50
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.86
LogP ≤ 52.50
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]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118195093) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncnc2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is INMCQZXOLSELDJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H18ClF2N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)28-20(32)12-5-16(13-6-25-11-26-7-13)19(27-8-12)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H,28,32)/t17-,18-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 477.86 g/mol, XLogP of 2.50, 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]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118195093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).