1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

C25H31N5O3 — CID 125007095

IUPAC1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cc(CNc2cc(-c3cn[nH]c3[C@H]3CCN(C(C)=O)C3)ccn2)ccc1OC(C)C
InChIInChI=1S/C25H31N5O3/c1-16(2)33-22-6-5-18(11-23(22)32-4)13-27-24-12-19(7-9-26-24)21-14-28-29-25(21)20-8-10-30(15-20)17(3)31/h5-7,9,11-12,14,16,20H,8,10,13,15H2,1-4H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyUKVRUYQGMGQUAC-FQEVSTJZSA-N
MW449.56 g/mol
LogP4.22
Rot. Bonds8

About 1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 125007095) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID125007095
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cc(CNc2cc(-c3cn[nH]c3[C@H]3CCN(C(C)=O)C3)ccn2)ccc1OC(C)C
InChIInChI=1S/C25H31N5O3/c1-16(2)33-22-6-5-18(11-23(22)32-4)13-27-24-12-19(7-9-26-24)21-14-28-29-25(21)20-8-10-30(15-20)17(3)31/h5-7,9,11-12,14,16,20H,8,10,13,15H2,1-4H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyUKVRUYQGMGQUAC-FQEVSTJZSA-N
XLogP4.22
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 124996091
cyclopropyl-[3-[4-[2-(2-methylpropylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 118739901
N-[(3,4-dimethylphenyl)methyl]-4-[5-(1-methylpyrrolidin-3-yl)-1H-pyrazol-4-yl]pyridin-2-amine
CID 110130460
cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 125017164
cyclobutyl-[(3R)-3-[4-[2-(2,2-dimethylpropylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 125025716
3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 110130458
[2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109173925
1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 154787522
(3R)-N,N-dimethyl-3-[4-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidine-1-sulfonamide
CID 125027248
N-cyclohexyl-2-[(3,4-dimethoxyphenyl)methylamino]pyridine-4-carboxamide
CID 109166273
(3R)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 26350738
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropylamino)pyridine-4-carboxamide
CID 109165743

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (CID 125007095) is 1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is COc1cc(CNc2cc(-c3cn[nH]c3[C@H]3CCN(C(C)=O)C3)ccn2)ccc1OC(C)C.
What is the InChIKey of 1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is UKVRUYQGMGQUAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16(2)33-22-6-5-18(11-23(22)32-4)13-27-24-12-19(7-9-26-24)21-14-28-29-25(21)20-8-10-30(15-20)17(3)31/h5-7,9,11-12,14,16,20H,8,10,13,15H2,1-4H3,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 449.56 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125007095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).