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

C23H31ClN4O3 — CID 91669012

IUPACN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C23H31ClN4O3/c1-15(27-16(2)29)17-5-7-18(8-6-17)31-19-10-12-28(13-19)20-9-11-25-22(21(20)24)26-14-23(3,4)30/h5-9,11,15,19,30H,10,12-14H2,1-4H3,(H,25,26)(H,27,29)/t15-,19+/m0/s1
InChIKeyGRWMLYYVBNONTP-HNAYVOBHSA-N
MW446.98 g/mol
LogP3.77
Rot. Bonds8

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

N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91669012) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91669012
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C23H31ClN4O3/c1-15(27-16(2)29)17-5-7-18(8-6-17)31-19-10-12-28(13-19)20-9-11-25-22(21(20)24)26-14-23(3,4)30/h5-9,11,15,19,30H,10,12-14H2,1-4H3,(H,25,26)(H,27,29)/t15-,19+/m0/s1
InChIKeyGRWMLYYVBNONTP-HNAYVOBHSA-N
XLogP3.77
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91669012) is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3Cl)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is GRWMLYYVBNONTP-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H31ClN4O3/c1-15(27-16(2)29)17-5-7-18(8-6-17)31-19-10-12-28(13-19)20-9-11-25-22(21(20)24)26-14-23(3,4)30/h5-9,11,15,19,30H,10,12-14H2,1-4H3,(H,25,26)(H,27,29)/t15-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 446.98 g/mol, XLogP of 3.77, 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-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91669012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).