1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C30H30FN9O2 — CID 71135980

IUPAC1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC(C)N(C(=O)c3n[nH]c(C)n3)[C@@H](C)C2)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C30H30FN9O2/c1-15-11-20(12-16(2)39(15)30(42)28-35-18(4)37-38-28)26-25(17(3)41)27(32)40-29(36-26)22(14-34-40)19-9-10-24(33-13-19)21-7-5-6-8-23(21)31/h5-10,13-16,20H,11-12,32H2,1-4H3,(H,35,37,38)/t15-,16?,20?/m0/s1
InChIKeyWLMYKYFFKVRMPY-SHPPYHEDSA-N
MW567.63 g/mol
LogP4.61
Rot. Bonds5

About 1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71135980) has the molecular formula C30H30FN9O2 and a molecular weight of 567.63 g/mol. Its IUPAC name is 1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID71135980
Molecular FormulaC30H30FN9O2
Molecular Weight567.63 g/mol
Exact Mass567.25
IUPAC Name1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC(C)N(C(=O)c3n[nH]c(C)n3)[C@@H](C)C2)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C30H30FN9O2/c1-15-11-20(12-16(2)39(15)30(42)28-35-18(4)37-38-28)26-25(17(3)41)27(32)40-29(36-26)22(14-34-40)19-9-10-24(33-13-19)21-7-5-6-8-23(21)31/h5-10,13-16,20H,11-12,32H2,1-4H3,(H,35,37,38)/t15-,16?,20?/m0/s1
InChIKeyWLMYKYFFKVRMPY-SHPPYHEDSA-N
XLogP4.61
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.63
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-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)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71135980) is 1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CC(C)N(C(=O)c3n[nH]c(C)n3)[C@@H](C)C2)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is WLMYKYFFKVRMPY-SHPPYHEDSA-N. The full InChI is InChI=1S/C30H30FN9O2/c1-15-11-20(12-16(2)39(15)30(42)28-35-18(4)37-38-28)26-25(17(3)41)27(32)40-29(36-26)22(14-34-40)19-9-10-24(33-13-19)21-7-5-6-8-23(21)31/h5-10,13-16,20H,11-12,32H2,1-4H3,(H,35,37,38)/t15-,16?,20?/m0/s1.
What are the key properties of 1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 567.63 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[(2S)-2,6-dimethyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71135980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).