N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide

C25H25ClN6O4 — CID 155074145

IUPACN-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
SMILESCCC(=O)Nc1cn2nc(-c3cnc(OC)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)ccc2n1
InChIInChI=1S/C25H25ClN6O4/c1-3-23(34)30-21-14-32-22(29-21)9-8-19(31-32)16-12-18(25(36-2)28-13-16)24(35)27-11-10-20(33)15-4-6-17(26)7-5-15/h4-9,12-14,20,33H,3,10-11H2,1-2H3,(H,27,35)(H,30,34)/t20-/m0/s1
InChIKeyDNAGCOVYVJFBDJ-FQEVSTJZSA-N
MW508.97 g/mol
LogP3.66
Rot. Bonds9

About N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide

N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide (PubChem CID 155074145) has the molecular formula C25H25ClN6O4 and a molecular weight of 508.97 g/mol. Its IUPAC name is N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
PubChem CID155074145
Molecular FormulaC25H25ClN6O4
Molecular Weight508.97 g/mol
Exact Mass508.16
IUPAC NameN-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
SMILESCCC(=O)Nc1cn2nc(-c3cnc(OC)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)ccc2n1
InChIInChI=1S/C25H25ClN6O4/c1-3-23(34)30-21-14-32-22(29-21)9-8-19(31-32)16-12-18(25(36-2)28-13-16)24(35)27-11-10-20(33)15-4-6-17(26)7-5-15/h4-9,12-14,20,33H,3,10-11H2,1-2H3,(H,27,35)(H,30,34)/t20-/m0/s1
InChIKeyDNAGCOVYVJFBDJ-FQEVSTJZSA-N
XLogP3.66
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.97
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide (CID 155074145) is N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide is CCC(=O)Nc1cn2nc(-c3cnc(OC)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)ccc2n1.
What is the InChIKey of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?
The InChIKey is DNAGCOVYVJFBDJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25ClN6O4/c1-3-23(34)30-21-14-32-22(29-21)9-8-19(31-32)16-12-18(25(36-2)28-13-16)24(35)27-11-10-20(33)15-4-6-17(26)7-5-15/h4-9,12-14,20,33H,3,10-11H2,1-2H3,(H,27,35)(H,30,34)/t20-/m0/s1.
What are the key properties of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide?
N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide has a molecular weight of 508.97 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155074145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).