[(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C28H30N8O2 — CID 10052053

IUPAC[(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OC[C@H]2CCNC2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C28H30N8O2/c1-2-23-24(34-28(37)38-17-20-10-11-29-13-20)16-36-26(23)27(30-18-32-36)33-22-8-9-25-21(12-22)14-31-35(25)15-19-6-4-3-5-7-19/h3-9,12,14,16,18,20,29H,2,10-11,13,15,17H2,1H3,(H,34,37)(H,30,32,33)/t20-/m0/s1
InChIKeyDVXXYKNNMWAHNS-FQEVSTJZSA-N
MW510.60 g/mol
LogP4.59
Rot. Bonds8

About [(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

[(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 10052053) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is [(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

Compound Name[(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
PubChem CID10052053
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Name[(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OC[C@H]2CCNC2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C28H30N8O2/c1-2-23-24(34-28(37)38-17-20-10-11-29-13-20)16-36-26(23)27(30-18-32-36)33-22-8-9-25-21(12-22)14-31-35(25)15-19-6-4-3-5-7-19/h3-9,12,14,16,18,20,29H,2,10-11,13,15,17H2,1H3,(H,34,37)(H,30,32,33)/t20-/m0/s1
InChIKeyDVXXYKNNMWAHNS-FQEVSTJZSA-N
XLogP4.59
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]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 [(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The IUPAC name of [(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 10052053) is [(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.
What is the SMILES notation for [(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The canonical SMILES for [(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is CCc1c(NC(=O)OC[C@H]2CCNC2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12.
What is the InChIKey of [(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The InChIKey is DVXXYKNNMWAHNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-2-23-24(34-28(37)38-17-20-10-11-29-13-20)16-36-26(23)27(30-18-32-36)33-22-8-9-25-21(12-22)14-31-35(25)15-19-6-4-3-5-7-19/h3-9,12,14,16,18,20,29H,2,10-11,13,15,17H2,1H3,(H,34,37)(H,30,32,33)/t20-/m0/s1.
What are the key properties of [(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
[(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 510.60 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 10052053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).