4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C25H30ClN7O2 — CID 135875714

IUPAC4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(C2CCN(CCO)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIInChI=1S/C25H30ClN7O2/c1-16-12-18(17-3-7-32(8-4-17)10-11-34)13-21-23(16)31-24(30-21)22-20(2-5-28-25(22)35)27-6-9-33-15-19(26)14-29-33/h2,5,12-15,17,34H,3-4,6-11H2,1H3,(H,30,31)(H2,27,28,35)
InChIKeyJPXZSYDJAAJFSV-UHFFFAOYSA-N
MW496.02 g/mol
LogP3.36
Rot. Bonds8

About 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135875714) has the molecular formula C25H30ClN7O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
PubChem CID135875714
Molecular FormulaC25H30ClN7O2
Molecular Weight496.02 g/mol
Exact Mass495.21
IUPAC Name4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(C2CCN(CCO)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIInChI=1S/C25H30ClN7O2/c1-16-12-18(17-3-7-32(8-4-17)10-11-34)13-21-23(16)31-24(30-21)22-20(2-5-28-25(22)35)27-6-9-33-15-19(26)14-29-33/h2,5,12-15,17,34H,3-4,6-11H2,1H3,(H,30,31)(H2,27,28,35)
InChIKeyJPXZSYDJAAJFSV-UHFFFAOYSA-N
XLogP3.36
TPSA114.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135875714) is 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1cc(C2CCN(CCO)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is JPXZSYDJAAJFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O2/c1-16-12-18(17-3-7-32(8-4-17)10-11-34)13-21-23(16)31-24(30-21)22-20(2-5-28-25(22)35)27-6-9-33-15-19(26)14-29-33/h2,5,12-15,17,34H,3-4,6-11H2,1H3,(H,30,31)(H2,27,28,35).
What are the key properties of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 496.02 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135875714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).