N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide

C22H22FN7O — CID 90187535

IUPACN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
SMILESCCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccc(F)cc4)n3)C2)n1
InChIInChI=1S/C22H22FN7O/c1-2-16-12-28-10-3-4-19(28)21(25-16)29-11-9-17(13-29)26-22(31)20-24-14-30(27-20)18-7-5-15(23)6-8-18/h3-8,10,12,14,17H,2,9,11,13H2,1H3,(H,26,31)/t17-/m0/s1
InChIKeyJZUWPEIRKCUXPW-KRWDZBQOSA-N
MW419.46 g/mol
LogP2.63
Rot. Bonds5

About N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide

N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 90187535) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID90187535
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC NameN-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
SMILESCCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccc(F)cc4)n3)C2)n1
InChIInChI=1S/C22H22FN7O/c1-2-16-12-28-10-3-4-19(28)21(25-16)29-11-9-17(13-29)26-22(31)20-24-14-30(27-20)18-7-5-15(23)6-8-18/h3-8,10,12,14,17H,2,9,11,13H2,1H3,(H,26,31)/t17-/m0/s1
InChIKeyJZUWPEIRKCUXPW-KRWDZBQOSA-N
XLogP2.63
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide (CID 90187535) is N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide is CCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccc(F)cc4)n3)C2)n1.
What is the InChIKey of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is JZUWPEIRKCUXPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-2-16-12-28-10-3-4-19(28)21(25-16)29-11-9-17(13-29)26-22(31)20-24-14-30(27-20)18-7-5-15(23)6-8-18/h3-8,10,12,14,17H,2,9,11,13H2,1H3,(H,26,31)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90187535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).