(3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

C26H29FN8O5S — CID 154976697

IUPAC(3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
SMILESCCn1c(=O)c(-c2cc(NS(=O)(=O)Cc3ccccc3)nn2C)cc2cnc(N[C@H]3C[C@H](F)CN(C(=O)O)C3)nc21
InChIInChI=1S/C26H29FN8O5S/c1-3-35-23-17(12-28-25(30-23)29-19-10-18(27)13-34(14-19)26(37)38)9-20(24(35)36)21-11-22(31-33(21)2)32-41(39,40)15-16-7-5-4-6-8-16/h4-9,11-12,18-19H,3,10,13-15H2,1-2H3,(H,31,32)(H,37,38)(H,28,29,30)/t18-,19-/m0/s1
InChIKeyYBEUVQFBSLIAIZ-OALUTQOASA-N
MW584.63 g/mol
LogP2.66
Rot. Bonds8

About (3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

(3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (PubChem CID 154976697) has the molecular formula C26H29FN8O5S and a molecular weight of 584.63 g/mol. Its IUPAC name is (3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
PubChem CID154976697
Molecular FormulaC26H29FN8O5S
Molecular Weight584.63 g/mol
Exact Mass584.20
IUPAC Name(3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
SMILESCCn1c(=O)c(-c2cc(NS(=O)(=O)Cc3ccccc3)nn2C)cc2cnc(N[C@H]3C[C@H](F)CN(C(=O)O)C3)nc21
InChIInChI=1S/C26H29FN8O5S/c1-3-35-23-17(12-28-25(30-23)29-19-10-18(27)13-34(14-19)26(37)38)9-20(24(35)36)21-11-22(31-33(21)2)32-41(39,40)15-16-7-5-4-6-8-16/h4-9,11-12,18-19H,3,10,13-15H2,1-2H3,(H,31,32)(H,37,38)(H,28,29,30)/t18-,19-/m0/s1
InChIKeyYBEUVQFBSLIAIZ-OALUTQOASA-N
XLogP2.66
TPSA164.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (CID 154976697) is (3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is CCn1c(=O)c(-c2cc(NS(=O)(=O)Cc3ccccc3)nn2C)cc2cnc(N[C@H]3C[C@H](F)CN(C(=O)O)C3)nc21.
What is the InChIKey of (3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The InChIKey is YBEUVQFBSLIAIZ-OALUTQOASA-N. The full InChI is InChI=1S/C26H29FN8O5S/c1-3-35-23-17(12-28-25(30-23)29-19-10-18(27)13-34(14-19)26(37)38)9-20(24(35)36)21-11-22(31-33(21)2)32-41(39,40)15-16-7-5-4-6-8-16/h4-9,11-12,18-19H,3,10,13-15H2,1-2H3,(H,31,32)(H,37,38)(H,28,29,30)/t18-,19-/m0/s1.
What are the key properties of (3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
(3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid has a molecular weight of 584.63 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[[6-[3-(benzylsulfonylamino)-1-methylpyrazol-5-yl]-8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 154976697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).