[4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

C30H31Cl2F5N6O3 — CID 143279057

IUPAC[4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
SMILESCC[C@H]1CN(c2ncc3c(c2Cl)C(F)(F)C(O)n2cc(C(O)C(F)(F)F)nc2-3)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H31Cl2F5N6O3/c1-2-18-14-41(11-12-42(18)19-7-9-40(10-8-19)27(45)16-3-5-17(31)6-4-16)26-23(32)22-20(13-38-26)25-39-21(24(44)30(35,36)37)15-43(25)28(46)29(22,33)34/h3-6,13,15,18-19,24,28,44,46H,2,7-12,14H2,1H3/t18-,24?,28?/m0/s1
InChIKeyMGEPXGXKIACYER-RAHQPUEDSA-N
MW689.51 g/mol
LogP5.65
Rot. Bonds5

About [4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

[4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 143279057) has the molecular formula C30H31Cl2F5N6O3 and a molecular weight of 689.51 g/mol. Its IUPAC name is [4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
PubChem CID143279057
Molecular FormulaC30H31Cl2F5N6O3
Molecular Weight689.51 g/mol
Exact Mass688.18
IUPAC Name[4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
SMILESCC[C@H]1CN(c2ncc3c(c2Cl)C(F)(F)C(O)n2cc(C(O)C(F)(F)F)nc2-3)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H31Cl2F5N6O3/c1-2-18-14-41(11-12-42(18)19-7-9-40(10-8-19)27(45)16-3-5-17(31)6-4-16)26-23(32)22-20(13-38-26)25-39-21(24(44)30(35,36)37)15-43(25)28(46)29(22,33)34/h3-6,13,15,18-19,24,28,44,46H,2,7-12,14H2,1H3/t18-,24?,28?/m0/s1
InChIKeyMGEPXGXKIACYER-RAHQPUEDSA-N
XLogP5.65
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 11526287
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58450971
(4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]pyridin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
CID 58712597
[4-[(2S)-4-[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloropyridin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
CID 59772548
(4-Chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 66968347
(4-Chlorophenyl)-[4-[4-hydroxy-1-[2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 66968411
(4-chlorophenyl)-[4-[(2S)-4-[3-chloro-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
CID 91195425
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(hydroxymethyl)-1-pyridin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 140308674
(4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]pyridin-2-yl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone
CID 143279202
[5-Chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol;2-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]isoindole-1,3-dione
CID 161072586
[4-[[(2S)-1-[[5-[1,4-bis(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-3-chloro-2-pyridinyl]-ethylamino]butan-2-yl]-methylamino]piperidin-1-yl]-(4-chlorophenyl)methanone
CID 153169062
[4-[(2S)-4-[3-chloro-5-[4-(2,2-difluoro-1-hydroxy-2-iodoethyl)-1-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
CID 162582273

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (CID 143279057) is [4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is CC[C@H]1CN(c2ncc3c(c2Cl)C(F)(F)C(O)n2cc(C(O)C(F)(F)F)nc2-3)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is MGEPXGXKIACYER-RAHQPUEDSA-N. The full InChI is InChI=1S/C30H31Cl2F5N6O3/c1-2-18-14-41(11-12-42(18)19-7-9-40(10-8-19)27(45)16-3-5-17(31)6-4-16)26-23(32)22-20(13-38-26)25-39-21(24(44)30(35,36)37)15-43(25)28(46)29(22,33)34/h3-6,13,15,18-19,24,28,44,46H,2,7-12,14H2,1H3/t18-,24?,28?/m0/s1.
What are the key properties of [4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?
[4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 689.51 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[7-chloro-6,6-difluoro-5-hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5H-imidazo[2,1-a][2,7]naphthyridin-8-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 143279057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).