8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one

C25H19F2N5O3S — CID 127038999

IUPAC8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc2n1CC1CC1
InChIInChI=1S/C25H19F2N5O3S/c26-17-3-6-21(19(27)11-17)36(34,35)22-10-16-12-29-25(30-18-4-5-20-15(9-18)7-8-28-20)31-23(16)32(24(22)33)13-14-1-2-14/h3-12,14,28H,1-2,13H2,(H,29,30,31)
InChIKeyFEYCOHIWGASRGM-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.54
Rot. Bonds6

About 8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one

8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 127038999) has the molecular formula C25H19F2N5O3S and a molecular weight of 507.52 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID127038999
Molecular FormulaC25H19F2N5O3S
Molecular Weight507.52 g/mol
Exact Mass507.12
IUPAC Name8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc2n1CC1CC1
InChIInChI=1S/C25H19F2N5O3S/c26-17-3-6-21(19(27)11-17)36(34,35)22-10-16-12-29-25(30-18-4-5-20-15(9-18)7-8-28-20)31-23(16)32(24(22)33)13-14-1-2-14/h3-12,14,28H,1-2,13H2,(H,29,30,31)
InChIKeyFEYCOHIWGASRGM-UHFFFAOYSA-N
XLogP4.54
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 127038999) is 8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one is O=c1c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc2n1CC1CC1.
What is the InChIKey of 8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FEYCOHIWGASRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O3S/c26-17-3-6-21(19(27)11-17)36(34,35)22-10-16-12-29-25(30-18-4-5-20-15(9-18)7-8-28-20)31-23(16)32(24(22)33)13-14-1-2-14/h3-12,14,28H,1-2,13H2,(H,29,30,31).
What are the key properties of 8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 507.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-6-(2,4-difluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 127038999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).