N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

C21H18ClF2N5O2S — CID 118195219

IUPACN-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H18ClF2N5O2S/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
InChIKeySYYIIGJFTFOOLB-MRXNPFEDSA-N
MW477.92 g/mol
LogP4.24
Rot. Bonds6

About N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide

N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118195219) has the molecular formula C21H18ClF2N5O2S and a molecular weight of 477.92 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID118195219
Molecular FormulaC21H18ClF2N5O2S
Molecular Weight477.92 g/mol
Exact Mass477.08
IUPAC NameN-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C21H18ClF2N5O2S/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
InChIKeySYYIIGJFTFOOLB-MRXNPFEDSA-N
XLogP4.24
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 54.24
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)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118195219) is N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is O=C(Nc1ccc(SC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is SYYIIGJFTFOOLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18ClF2N5O2S/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
N-[4-[chloro(difluoro)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 477.92 g/mol, XLogP of 4.24, 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)methyl]sulfanylphenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118195219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).