1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid

C34H34N10O3 — CID 134383348

IUPAC1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid
SMILESCCc1cn2c(CC(C)c3ccc(-n4cnc(C(=O)O)n4)cc3)ccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1
InChIInChI=1S/C34H34N10O3/c1-3-24-19-42-28(17-22(2)23-9-11-27(12-10-23)44-21-36-31(40-44)34(46)47)13-14-29(42)32(37-24)41-16-15-25(18-41)38-33(45)30-35-20-43(39-30)26-7-5-4-6-8-26/h4-14,19-22,25H,3,15-18H2,1-2H3,(H,38,45)(H,46,47)/t22?,25-/m0/s1
InChIKeyLRIBBBXXUIVHKC-TUXUZCGSSA-N
MW630.71 g/mol
LogP4.11
Rot. Bonds10

About 1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid

1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 134383348) has the molecular formula C34H34N10O3 and a molecular weight of 630.71 g/mol. Its IUPAC name is 1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid
PubChem CID134383348
Molecular FormulaC34H34N10O3
Molecular Weight630.71 g/mol
Exact Mass630.28
IUPAC Name1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid
SMILESCCc1cn2c(CC(C)c3ccc(-n4cnc(C(=O)O)n4)cc3)ccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1
InChIInChI=1S/C34H34N10O3/c1-3-24-19-42-28(17-22(2)23-9-11-27(12-10-23)44-21-36-31(40-44)34(46)47)13-14-29(42)32(37-24)41-16-15-25(18-41)38-33(45)30-35-20-43(39-30)26-7-5-4-6-8-26/h4-14,19-22,25H,3,15-18H2,1-2H3,(H,38,45)(H,46,47)/t22?,25-/m0/s1
InChIKeyLRIBBBXXUIVHKC-TUXUZCGSSA-N
XLogP4.11
TPSA148.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid (CID 134383348) is 1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid is CCc1cn2c(CC(C)c3ccc(-n4cnc(C(=O)O)n4)cc3)ccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccccc4)n3)C2)n1.
What is the InChIKey of 1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is LRIBBBXXUIVHKC-TUXUZCGSSA-N. The full InChI is InChI=1S/C34H34N10O3/c1-3-24-19-42-28(17-22(2)23-9-11-27(12-10-23)44-21-36-31(40-44)34(46)47)13-14-29(42)32(37-24)41-16-15-25(18-41)38-33(45)30-35-20-43(39-30)26-7-5-4-6-8-26/h4-14,19-22,25H,3,15-18H2,1-2H3,(H,38,45)(H,46,47)/t22?,25-/m0/s1.
What are the key properties of 1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid?
1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 630.71 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-ethyl-1-[(3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]pyrrolidin-1-yl]pyrrolo[1,2-a]pyrazin-6-yl]propan-2-yl]phenyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 134383348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).