5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one

C23H22F3N7O2 — CID 166859759

IUPAC5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one
SMILESO=C(N1CCN(c2ncc(F)c(-c3ccc(=O)[nH]c3)n2)CC1)N1N=CC[C@H]1C1C=C(F)C=C(F)C1
InChIInChI=1S/C23H22F3N7O2/c24-16-9-15(10-17(25)11-16)19-3-4-29-33(19)23(35)32-7-5-31(6-8-32)22-28-13-18(26)21(30-22)14-1-2-20(34)27-12-14/h1-2,4,9,11-13,15,19H,3,5-8,10H2,(H,27,34)/t15?,19-/m0/s1
InChIKeyRJNXGNLMMLXXMG-FUBQLUNQSA-N
MW485.47 g/mol
LogP3.00
Rot. Bonds3

About 5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one

5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one (PubChem CID 166859759) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one
PubChem CID166859759
Molecular FormulaC23H22F3N7O2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC Name5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one
SMILESO=C(N1CCN(c2ncc(F)c(-c3ccc(=O)[nH]c3)n2)CC1)N1N=CC[C@H]1C1C=C(F)C=C(F)C1
InChIInChI=1S/C23H22F3N7O2/c24-16-9-15(10-17(25)11-16)19-3-4-29-33(19)23(35)32-7-5-31(6-8-32)22-28-13-18(26)21(30-22)14-1-2-20(34)27-12-14/h1-2,4,9,11-13,15,19H,3,5-8,10H2,(H,27,34)/t15?,19-/m0/s1
InChIKeyRJNXGNLMMLXXMG-FUBQLUNQSA-N
XLogP3.00
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one (CID 166859759) is 5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one is O=C(N1CCN(c2ncc(F)c(-c3ccc(=O)[nH]c3)n2)CC1)N1N=CC[C@H]1C1C=C(F)C=C(F)C1.
What is the InChIKey of 5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one?
The InChIKey is RJNXGNLMMLXXMG-FUBQLUNQSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c24-16-9-15(10-17(25)11-16)19-3-4-29-33(19)23(35)32-7-5-31(6-8-32)22-28-13-18(26)21(30-22)14-1-2-20(34)27-12-14/h1-2,4,9,11-13,15,19H,3,5-8,10H2,(H,27,34)/t15?,19-/m0/s1.
What are the key properties of 5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one?
5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one has a molecular weight of 485.47 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 166859759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).