1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C23H21ClF3N5O — CID 67997693

IUPAC1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@](c2nccnc2C2CN(c3ccc4cc(Cl)ccc4n3)C2)(C(F)(F)F)C1
InChIInChI=1S/C23H21ClF3N5O/c1-14(33)31-9-6-22(13-31,23(25,26)27)21-20(28-7-8-29-21)16-11-32(12-16)19-5-2-15-10-17(24)3-4-18(15)30-19/h2-5,7-8,10,16H,6,9,11-13H2,1H3/t22-/m0/s1
InChIKeyLCHCEABMANOUFW-QFIPXVFZSA-N
MW475.90 g/mol
LogP4.33
Rot. Bonds3

About 1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone

1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 67997693) has the molecular formula C23H21ClF3N5O and a molecular weight of 475.90 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
PubChem CID67997693
Molecular FormulaC23H21ClF3N5O
Molecular Weight475.90 g/mol
Exact Mass475.14
IUPAC Name1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@](c2nccnc2C2CN(c3ccc4cc(Cl)ccc4n3)C2)(C(F)(F)F)C1
InChIInChI=1S/C23H21ClF3N5O/c1-14(33)31-9-6-22(13-31,23(25,26)27)21-20(28-7-8-29-21)16-11-32(12-16)19-5-2-15-10-17(24)3-4-18(15)30-19/h2-5,7-8,10,16H,6,9,11-13H2,1H3/t22-/m0/s1
InChIKeyLCHCEABMANOUFW-QFIPXVFZSA-N
XLogP4.33
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-(3-Chloro-5-methylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
CID 54675303
2-[3-[3-[4-Chloro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-1-yl]quinoline
CID 54675430
1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 54675584
Methyl methyl(1-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)pyrrolidin-3-yl)carbamate
CID 58546757
2-[3-[3-(3-Chloro-4-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
CID 58546774
2-[3-[3-(3-Chloro-4-methylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
CID 58547165
6-(2-Amino-6-fluorophenyl)-7-chloro-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
CID 163236138
7-Chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
CID 163236206
1-Methyl-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperazin-2-one
CID 54675306
2-[3-[3-(3,3-Difluoropyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline
CID 54675486
[1-[3-[1-(6-Chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]methanol
CID 58546728
1-[4-[3-(1-Quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 58546830

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 67997693) is 1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@](c2nccnc2C2CN(c3ccc4cc(Cl)ccc4n3)C2)(C(F)(F)F)C1.
What is the InChIKey of 1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LCHCEABMANOUFW-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21ClF3N5O/c1-14(33)31-9-6-22(13-31,23(25,26)27)21-20(28-7-8-29-21)16-11-32(12-16)19-5-2-15-10-17(24)3-4-18(15)30-19/h2-5,7-8,10,16H,6,9,11-13H2,1H3/t22-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 475.90 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-[1-(6-chloroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 67997693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).