4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide

C25H32N8O2 — CID 46911248

IUPAC4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
SMILESCn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(CCn4cncn4)C3)cc2)CC1
InChIInChI=1S/C25H32N8O2/c1-29-10-2-3-23(29)24(34)30-13-15-31(16-14-30)25(35)28-21-4-6-22(7-5-21)32-11-8-20(17-32)9-12-33-19-26-18-27-33/h2-7,10,18-20H,8-9,11-17H2,1H3,(H,28,35)
InChIKeySHMGBVYQEIXSFM-UHFFFAOYSA-N
MW476.59 g/mol
LogP2.52
Rot. Bonds6

About 4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide

4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide (PubChem CID 46911248) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
PubChem CID46911248
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
SMILESCn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(CCn4cncn4)C3)cc2)CC1
InChIInChI=1S/C25H32N8O2/c1-29-10-2-3-23(29)24(34)30-13-15-31(16-14-30)25(35)28-21-4-6-22(7-5-21)32-11-8-20(17-32)9-12-33-19-26-18-27-33/h2-7,10,18-20H,8-9,11-17H2,1H3,(H,28,35)
InChIKeySHMGBVYQEIXSFM-UHFFFAOYSA-N
XLogP2.52
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide (CID 46911248) is 4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide is Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(CCn4cncn4)C3)cc2)CC1.
What is the InChIKey of 4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
The InChIKey is SHMGBVYQEIXSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-29-10-2-3-23(29)24(34)30-13-15-31(16-14-30)25(35)28-21-4-6-22(7-5-21)32-11-8-20(17-32)9-12-33-19-26-18-27-33/h2-7,10,18-20H,8-9,11-17H2,1H3,(H,28,35).
What are the key properties of 4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide?
4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide has a molecular weight of 476.59 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrole-2-carbonyl)-N-[4-[3-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 46911248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).