2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide

C20H20F2N6O2 — CID 134522224

IUPAC2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)ccc3F)CC2)n1
InChIInChI=1S/C20H20F2N6O2/c21-13-1-2-15(22)14(11-13)17-4-8-25-28(17)19(30)12-5-9-27(10-6-12)20-24-7-3-16(26-20)18(23)29/h1-3,7-8,11-12,17H,4-6,9-10H2,(H2,23,29)/t17-/m0/s1
InChIKeyHGRKHCDVPDSPTC-KRWDZBQOSA-N
MW414.42 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide

2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 134522224) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID134522224
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)ccc3F)CC2)n1
InChIInChI=1S/C20H20F2N6O2/c21-13-1-2-15(22)14(11-13)17-4-8-25-28(17)19(30)12-5-9-27(10-6-12)20-24-7-3-16(26-20)18(23)29/h1-3,7-8,11-12,17H,4-6,9-10H2,(H2,23,29)/t17-/m0/s1
InChIKeyHGRKHCDVPDSPTC-KRWDZBQOSA-N
XLogP2.03
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 134522227
2-[5-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carboxamide
CID 155273169
2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide
CID 155277212
5-chloro-2-[4-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 134521353
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 155273183
[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methanone
CID 163972356
[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 134521628
[1-[4-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 134521292
2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 140686303
[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134522247
[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]methanone
CID 146237518
azetidin-1-yl-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]methanone
CID 166860963

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide (CID 134522224) is 2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide is NC(=O)c1ccnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)ccc3F)CC2)n1.
What is the InChIKey of 2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is HGRKHCDVPDSPTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c21-13-1-2-15(22)14(11-13)17-4-8-25-28(17)19(30)12-5-9-27(10-6-12)20-24-7-3-16(26-20)18(23)29/h1-3,7-8,11-12,17H,4-6,9-10H2,(H2,23,29)/t17-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 414.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 134522224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).