1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C29H27F2N9O2 — CID 71136302

IUPAC1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c([C@@H]2CCN(C(=O)c3cc(N)n[nH]3)[C@@H](C)C2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C29H27F2N9O2/c1-14-9-16(7-8-39(14)29(42)23-11-24(32)38-37-23)26-25(15(2)41)27(33)40-28(36-26)20(13-35-40)17-3-6-22(34-12-17)19-5-4-18(30)10-21(19)31/h3-6,10-14,16H,7-9,33H2,1-2H3,(H3,32,37,38)/t14-,16+/m0/s1
InChIKeyXWTWXJUWILRHPN-GOEBONIOSA-N
MW571.59 g/mol
LogP4.23
Rot. Bonds5

About 1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71136302) has the molecular formula C29H27F2N9O2 and a molecular weight of 571.59 g/mol. Its IUPAC name is 1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID71136302
Molecular FormulaC29H27F2N9O2
Molecular Weight571.59 g/mol
Exact Mass571.23
IUPAC Name1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c([C@@H]2CCN(C(=O)c3cc(N)n[nH]3)[C@@H](C)C2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C29H27F2N9O2/c1-14-9-16(7-8-39(14)29(42)23-11-24(32)38-37-23)26-25(15(2)41)27(33)40-28(36-26)20(13-35-40)17-3-6-22(34-12-17)19-5-4-18(30)10-21(19)31/h3-6,10-14,16H,7-9,33H2,1-2H3,(H3,32,37,38)/t14-,16+/m0/s1
InChIKeyXWTWXJUWILRHPN-GOEBONIOSA-N
XLogP4.23
TPSA161.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.59
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71136302) is 1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c([C@@H]2CCN(C(=O)c3cc(N)n[nH]3)[C@@H](C)C2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is XWTWXJUWILRHPN-GOEBONIOSA-N. The full InChI is InChI=1S/C29H27F2N9O2/c1-14-9-16(7-8-39(14)29(42)23-11-24(32)38-37-23)26-25(15(2)41)27(33)40-28(36-26)20(13-35-40)17-3-6-22(34-12-17)19-5-4-18(30)10-21(19)31/h3-6,10-14,16H,7-9,33H2,1-2H3,(H3,32,37,38)/t14-,16+/m0/s1.
What are the key properties of 1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 571.59 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[(2S,4R)-1-(3-amino-1H-pyrazole-5-carbonyl)-2-methylpiperidin-4-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71136302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).