N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide

C22H19ClFN7O3 — CID 156520673

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide
SMILESCn1nccc1Nc1nccc(-c2ccn(C(=O)N[C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C22H19ClFN7O3/c1-30-19(5-8-26-30)29-21-25-7-4-17(27-21)14-6-9-31(20(33)11-14)22(34)28-18(12-32)13-2-3-15(23)16(24)10-13/h2-11,18,32H,12H2,1H3,(H,28,34)(H,25,27,29)/t18-/m1/s1
InChIKeyLEAWQZJJMPDWFE-GOSISDBHSA-N
MW483.89 g/mol
LogP2.87
Rot. Bonds6

About N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide (PubChem CID 156520673) has the molecular formula C22H19ClFN7O3 and a molecular weight of 483.89 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide
PubChem CID156520673
Molecular FormulaC22H19ClFN7O3
Molecular Weight483.89 g/mol
Exact Mass483.12
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide
SMILESCn1nccc1Nc1nccc(-c2ccn(C(=O)N[C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C22H19ClFN7O3/c1-30-19(5-8-26-30)29-21-25-7-4-17(27-21)14-6-9-31(20(33)11-14)22(34)28-18(12-32)13-2-3-15(23)16(24)10-13/h2-11,18,32H,12H2,1H3,(H,28,34)(H,25,27,29)/t18-/m1/s1
InChIKeyLEAWQZJJMPDWFE-GOSISDBHSA-N
XLogP2.87
TPSA126.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.89
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
CID 118219238
1-(3-chloro-2-fluorophenoxy)-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 175460522
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]pyridin-2-one
CID 158412476
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727814
1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 130233798
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
2-(4-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 138514361
N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 170563496
1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-(pyrrolidin-3-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 130233806
4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 144880488
[3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid
CID 118143102
N-methyl-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 118216820

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide (CID 156520673) is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide is Cn1nccc1Nc1nccc(-c2ccn(C(=O)N[C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide?
The InChIKey is LEAWQZJJMPDWFE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19ClFN7O3/c1-30-19(5-8-26-30)29-21-25-7-4-17(27-21)14-6-9-31(20(33)11-14)22(34)28-18(12-32)13-2-3-15(23)16(24)10-13/h2-11,18,32H,12H2,1H3,(H,28,34)(H,25,27,29)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide has a molecular weight of 483.89 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide is sourced from PubChem (CID 156520673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).