1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide

C24H27N7O3 — CID 162381057

IUPAC1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4nc(C)[nH]c4c3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C24H27N7O3/c1-5-21(32)30-12-16(11-17(30)13-34-4)31-24(26-3)22(23(25)33)19(29-31)9-7-15-6-8-18-20(10-15)28-14(2)27-18/h5-6,8,10,16-17,26H,1,11-13H2,2-4H3,(H2,25,33)(H,27,28)/t16-,17+/m0/s1
InChIKeyDXVWDCOHXAEMCI-DLBZAZTESA-N
MW461.53 g/mol
LogP1.58
Rot. Bonds6

About 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide

1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide (PubChem CID 162381057) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide
PubChem CID162381057
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4nc(C)[nH]c4c3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C24H27N7O3/c1-5-21(32)30-12-16(11-17(30)13-34-4)31-24(26-3)22(23(25)33)19(29-31)9-7-15-6-8-18-20(10-15)28-14(2)27-18/h5-6,8,10,16-17,26H,1,11-13H2,2-4H3,(H2,25,33)(H,27,28)/t16-,17+/m0/s1
InChIKeyDXVWDCOHXAEMCI-DLBZAZTESA-N
XLogP1.58
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide (CID 162381057) is 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4nc(C)[nH]c4c3)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide?
The InChIKey is DXVWDCOHXAEMCI-DLBZAZTESA-N. The full InChI is InChI=1S/C24H27N7O3/c1-5-21(32)30-12-16(11-17(30)13-34-4)31-24(26-3)22(23(25)33)19(29-31)9-7-15-6-8-18-20(10-15)28-14(2)27-18/h5-6,8,10,16-17,26H,1,11-13H2,2-4H3,(H2,25,33)(H,27,28)/t16-,17+/m0/s1.
What are the key properties of 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide?
1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162381057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).