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

C21H21N7O — CID 90192044

IUPACN-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1
InChIInChI=1S/C21H21N7O/c1-15-12-26-10-5-8-18(26)20(23-15)27-11-9-16(13-27)24-21(29)19-22-14-28(25-19)17-6-3-2-4-7-17/h2-8,10,12,14,16H,9,11,13H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyFHUXZLVLIBIAQT-INIZCTEOSA-N
MW387.45 g/mol
LogP2.23
Rot. Bonds4

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

N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 90192044) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID90192044
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC NameN-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1
InChIInChI=1S/C21H21N7O/c1-15-12-26-10-5-8-18(26)20(23-15)27-11-9-16(13-27)24-21(29)19-22-14-28(25-19)17-6-3-2-4-7-17/h2-8,10,12,14,16H,9,11,13H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyFHUXZLVLIBIAQT-INIZCTEOSA-N
XLogP2.23
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.23
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-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide (CID 90192044) is N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide is Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1.
What is the InChIKey of N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is FHUXZLVLIBIAQT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N7O/c1-15-12-26-10-5-8-18(26)20(23-15)27-11-9-16(13-27)24-21(29)19-22-14-28(25-19)17-6-3-2-4-7-17/h2-8,10,12,14,16H,9,11,13H2,1H3,(H,24,29)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90192044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).