(3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide

About (3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide

(3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 166859681) has the molecular formula C21H19F2N9O and a molecular weight of 451.44 g/mol. Its IUPAC name is (3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name	(3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID	166859681
Molecular Formula	C21H19F2N9O
Molecular Weight	451.44 g/mol
Exact Mass	451.17
IUPAC Name	(3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide
SMILES	Cc1[nH]ncc1-c1nc(NCCNC(=O)N2N=CC[C@H]2c2cc(F)cc(C#N)c2)ncc1F
InChI	InChI=1S/C21H19F2N9O/c1-12-16(10-28-31-12)19-17(23)11-27-20(30-19)25-4-5-26-21(33)32-18(2-3-29-32)14-6-13(9-24)7-15(22)8-14/h3,6-8,10-11,18H,2,4-5H2,1H3,(H,26,33)(H,28,31)(H,25,27,30)/t18-/m0/s1
InChIKey	CCBLDNHSFRURES-SFHVURJKSA-N
XLogP	2.88
TPSA	134.98 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of (3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide (CID 166859681) is (3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide.

What is the SMILES notation for (3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for (3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide is Cc1[nH]ncc1-c1nc(NCCNC(=O)N2N=CC[C@H]2c2cc(F)cc(C#N)c2)ncc1F.

What is the InChIKey of (3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is CCBLDNHSFRURES-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19F2N9O/c1-12-16(10-28-31-12)19-17(23)11-27-20(30-19)25-4-5-26-21(33)32-18(2-3-29-32)14-6-13(9-24)7-15(22)8-14/h3,6-8,10-11,18H,2,4-5H2,1H3,(H,26,33)(H,28,31)(H,25,27,30)/t18-/m0/s1.

What are the key properties of (3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide?

(3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 451.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 166859681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).