N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene

C29H36ClN7O2 — CID 158642715

IUPACN-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene
SMILESCCN(C)C(=O)CN(C)Cc1ccc(-c2cn[nH]c2-c2c[nH]c(C(=O)NCCN)c2)cc1Cl.c1ccccc1
InChIInChI=1S/C23H30ClN7O2.C6H6/c1-4-31(3)21(32)14-30(2)13-16-6-5-15(9-19(16)24)18-12-28-29-22(18)17-10-20(27-11-17)23(33)26-8-7-25;1-2-4-6-5-3-1/h5-6,9-12,27H,4,7-8,13-14,25H2,1-3H3,(H,26,33)(H,28,29);1-6H
InChIKeyIAOYRPYSZOTFGU-UHFFFAOYSA-N
MW550.11 g/mol
LogP4.01
Rot. Bonds10

About N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene

N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene (PubChem CID 158642715) has the molecular formula C29H36ClN7O2 and a molecular weight of 550.11 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene
PubChem CID158642715
Molecular FormulaC29H36ClN7O2
Molecular Weight550.11 g/mol
Exact Mass549.26
IUPAC NameN-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene
SMILESCCN(C)C(=O)CN(C)Cc1ccc(-c2cn[nH]c2-c2c[nH]c(C(=O)NCCN)c2)cc1Cl.c1ccccc1
InChIInChI=1S/C23H30ClN7O2.C6H6/c1-4-31(3)21(32)14-30(2)13-16-6-5-15(9-19(16)24)18-12-28-29-22(18)17-10-20(27-11-17)23(33)26-8-7-25;1-2-4-6-5-3-1/h5-6,9-12,27H,4,7-8,13-14,25H2,1-3H3,(H,26,33)(H,28,29);1-6H
InChIKeyIAOYRPYSZOTFGU-UHFFFAOYSA-N
XLogP4.01
TPSA123.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.11
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene?
The IUPAC name of N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene (CID 158642715) is N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene.
What is the SMILES notation for N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene?
The canonical SMILES for N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene is CCN(C)C(=O)CN(C)Cc1ccc(-c2cn[nH]c2-c2c[nH]c(C(=O)NCCN)c2)cc1Cl.c1ccccc1.
What is the InChIKey of N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene?
The InChIKey is IAOYRPYSZOTFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O2.C6H6/c1-4-31(3)21(32)14-30(2)13-16-6-5-15(9-19(16)24)18-12-28-29-22(18)17-10-20(27-11-17)23(33)26-8-7-25;1-2-4-6-5-3-1/h5-6,9-12,27H,4,7-8,13-14,25H2,1-3H3,(H,26,33)(H,28,29);1-6H.
What are the key properties of N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene?
N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene has a molecular weight of 550.11 g/mol, XLogP of 4.01, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[4-[3-chloro-4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;benzene is sourced from PubChem (CID 158642715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).