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

C23H29ClN4O2 — CID 91668718

IUPACN-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCC4)c3Cl)C2)cc1
InChIInChI=1S/C23H29ClN4O2/c1-16(26-17(2)29)18-5-7-19(8-6-18)30-20-10-14-28(15-20)21-9-11-25-23(22(21)24)27-12-3-4-13-27/h5-9,11,16,20H,3-4,10,12-15H2,1-2H3,(H,26,29)/t16-,20+/m0/s1
InChIKeyWCOJZCVVQCSYFV-OXJNMPFZSA-N
MW428.96 g/mol
LogP4.19
Rot. Bonds6

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

N-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668718) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668718
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCC4)c3Cl)C2)cc1
InChIInChI=1S/C23H29ClN4O2/c1-16(26-17(2)29)18-5-7-19(8-6-18)30-20-10-14-28(15-20)21-9-11-25-23(22(21)24)27-12-3-4-13-27/h5-9,11,16,20H,3-4,10,12-15H2,1-2H3,(H,26,29)/t16-,20+/m0/s1
InChIKeyWCOJZCVVQCSYFV-OXJNMPFZSA-N
XLogP4.19
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668718) is N-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCC4)c3Cl)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is WCOJZCVVQCSYFV-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-16(26-17(2)29)18-5-7-19(8-6-18)30-20-10-14-28(15-20)21-9-11-25-23(22(21)24)27-12-3-4-13-27/h5-9,11,16,20H,3-4,10,12-15H2,1-2H3,(H,26,29)/t16-,20+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 428.96 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).