methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate

C24H25ClN8O2 — CID 71622734

IUPACmethyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3cc(CN4CCCC4)ccc3Cl)n2)c(C)cn1
InChIInChI=1S/C24H25ClN8O2/c1-15-11-26-21(29-24(34)35-2)10-20(15)33-13-18(23-27-14-28-30-23)22(31-33)17-9-16(5-6-19(17)25)12-32-7-3-4-8-32/h5-6,9-11,13-14H,3-4,7-8,12H2,1-2H3,(H,26,29,34)(H,27,28,30)
InChIKeyUTMWJXAIVXBMIS-UHFFFAOYSA-N
MW492.97 g/mol
LogP4.46
Rot. Bonds6

About methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate

methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate (PubChem CID 71622734) has the molecular formula C24H25ClN8O2 and a molecular weight of 492.97 g/mol. Its IUPAC name is methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate
PubChem CID71622734
Molecular FormulaC24H25ClN8O2
Molecular Weight492.97 g/mol
Exact Mass492.18
IUPAC Namemethyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3cc(CN4CCCC4)ccc3Cl)n2)c(C)cn1
InChIInChI=1S/C24H25ClN8O2/c1-15-11-26-21(29-24(34)35-2)10-20(15)33-13-18(23-27-14-28-30-23)22(31-33)17-9-16(5-6-19(17)25)12-32-7-3-4-8-32/h5-6,9-11,13-14H,3-4,7-8,12H2,1-2H3,(H,26,29,34)(H,27,28,30)
InChIKeyUTMWJXAIVXBMIS-UHFFFAOYSA-N
XLogP4.46
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate 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 methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate (CID 71622734) is methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate is COC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3cc(CN4CCCC4)ccc3Cl)n2)c(C)cn1.
What is the InChIKey of methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate?
The InChIKey is UTMWJXAIVXBMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8O2/c1-15-11-26-21(29-24(34)35-2)10-20(15)33-13-18(23-27-14-28-30-23)22(31-33)17-9-16(5-6-19(17)25)12-32-7-3-4-8-32/h5-6,9-11,13-14H,3-4,7-8,12H2,1-2H3,(H,26,29,34)(H,27,28,30).
What are the key properties of methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate?
methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate has a molecular weight of 492.97 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrazol-1-yl]-5-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 71622734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).