N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C31H39F3N8O3 — CID 139554022

IUPACN-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccncc4)CN3C(=O)C(CCC(=O)N3CCCC3)NCCC(F)(F)F)ccc21
InChIInChI=1S/C31H39F3N8O3/c1-40-26-6-4-22(17-25(26)38-39-40)19-37-29(44)27-18-23(16-21-8-11-35-12-9-21)20-42(27)30(45)24(36-13-10-31(32,33)34)5-7-28(43)41-14-2-3-15-41/h4,6,8-9,11-12,17,23-24,27,36H,2-3,5,7,10,13-16,18-20H2,1H3,(H,37,44)
InChIKeyFBLMDRLFGNJZJF-UHFFFAOYSA-N
MW628.70 g/mol
LogP2.75
Rot. Bonds12

About N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 139554022) has the molecular formula C31H39F3N8O3 and a molecular weight of 628.70 g/mol. Its IUPAC name is N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID139554022
Molecular FormulaC31H39F3N8O3
Molecular Weight628.70 g/mol
Exact Mass628.31
IUPAC NameN-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccncc4)CN3C(=O)C(CCC(=O)N3CCCC3)NCCC(F)(F)F)ccc21
InChIInChI=1S/C31H39F3N8O3/c1-40-26-6-4-22(17-25(26)38-39-40)19-37-29(44)27-18-23(16-21-8-11-35-12-9-21)20-42(27)30(45)24(36-13-10-31(32,33)34)5-7-28(43)41-14-2-3-15-41/h4,6,8-9,11-12,17,23-24,27,36H,2-3,5,7,10,13-16,18-20H2,1H3,(H,37,44)
InChIKeyFBLMDRLFGNJZJF-UHFFFAOYSA-N
XLogP2.75
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.70
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 139554022) is N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(Cc4ccncc4)CN3C(=O)C(CCC(=O)N3CCCC3)NCCC(F)(F)F)ccc21.
What is the InChIKey of N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is FBLMDRLFGNJZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O3/c1-40-26-6-4-22(17-25(26)38-39-40)19-37-29(44)27-18-23(16-21-8-11-35-12-9-21)20-42(27)30(45)24(36-13-10-31(32,33)34)5-7-28(43)41-14-2-3-15-41/h4,6,8-9,11-12,17,23-24,27,36H,2-3,5,7,10,13-16,18-20H2,1H3,(H,37,44).
What are the key properties of N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 628.70 g/mol, XLogP of 2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylbenzotriazol-5-yl)methyl]-1-[5-oxo-5-pyrrolidin-1-yl-2-(3,3,3-trifluoropropylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).