[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone

C20H21F2N5O2 — CID 134521883

IUPAC[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCOc1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)ccc3F)CC2)nc1
InChIInChI=1S/C20H21F2N5O2/c1-29-15-11-23-20(24-12-15)26-8-5-13(6-9-26)19(28)27-18(4-7-25-27)16-10-14(21)2-3-17(16)22/h2-3,7,10-13,18H,4-6,8-9H2,1H3/t18-/m0/s1
InChIKeyBIPOJCOABAAPNA-SFHVURJKSA-N
MW401.42 g/mol
LogP2.94
Rot. Bonds4

About [(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone

[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone (PubChem CID 134521883) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone
PubChem CID134521883
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone
SMILESCOc1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)ccc3F)CC2)nc1
InChIInChI=1S/C20H21F2N5O2/c1-29-15-11-23-20(24-12-15)26-8-5-13(6-9-26)19(28)27-18(4-7-25-27)16-10-14(21)2-3-17(16)22/h2-3,7,10-13,18H,4-6,8-9H2,1H3/t18-/m0/s1
InChIKeyBIPOJCOABAAPNA-SFHVURJKSA-N
XLogP2.94
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone (CID 134521883) is [(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone is COc1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)ccc3F)CC2)nc1.
What is the InChIKey of [(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone?
The InChIKey is BIPOJCOABAAPNA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-29-15-11-23-20(24-12-15)26-8-5-13(6-9-26)19(28)27-18(4-7-25-27)16-10-14(21)2-3-17(16)22/h2-3,7,10-13,18H,4-6,8-9H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone?
[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone has a molecular weight of 401.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 134521883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).