N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H31ClN4O3 — CID 91669016

IUPACN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC4(O)CCC4)c3Cl)C2)cc1
InChIInChI=1S/C24H31ClN4O3/c1-16(28-17(2)30)18-4-6-19(7-5-18)32-20-9-13-29(14-20)21-8-12-26-23(22(21)25)27-15-24(31)10-3-11-24/h4-8,12,16,20,31H,3,9-11,13-15H2,1-2H3,(H,26,27)(H,28,30)/t16-,20+/m0/s1
InChIKeyNVHLGXAIIYOIAL-OXJNMPFZSA-N
MW458.99 g/mol
LogP3.92
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91669016) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91669016
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC4(O)CCC4)c3Cl)C2)cc1
InChIInChI=1S/C24H31ClN4O3/c1-16(28-17(2)30)18-4-6-19(7-5-18)32-20-9-13-29(14-20)21-8-12-26-23(22(21)25)27-15-24(31)10-3-11-24/h4-8,12,16,20,31H,3,9-11,13-15H2,1-2H3,(H,26,27)(H,28,30)/t16-,20+/m0/s1
InChIKeyNVHLGXAIIYOIAL-OXJNMPFZSA-N
XLogP3.92
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide 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 N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91669016) is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC4(O)CCC4)c3Cl)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is NVHLGXAIIYOIAL-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-16(28-17(2)30)18-4-6-19(7-5-18)32-20-9-13-29(14-20)21-8-12-26-23(22(21)25)27-15-24(31)10-3-11-24/h4-8,12,16,20,31H,3,9-11,13-15H2,1-2H3,(H,26,27)(H,28,30)/t16-,20+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 458.99 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(1-hydroxycyclobutyl)methylamino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91669016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).