1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone

C29H31F4N5O2 — CID 166889818

IUPAC1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c3c(c4c(c2n1)CCO4)[C@]1(CCN(C(=O)CF)[C@H](C)C1)NC3
InChIInChI=1S/C29H31F4N5O2/c1-14-11-29(8-9-38(14)21(39)12-30)23-20(13-34-29)22-25(19-7-10-40-26(19)23)36-16(3)37-28(22)35-15(2)17-5-4-6-18(24(17)31)27(32)33/h4-6,14-15,27,34H,7-13H2,1-3H3,(H,35,36,37)/t14-,15-,29-/m1/s1
InChIKeyNLNHCENHPWGXOI-MJSDIWTKSA-N
MW557.59 g/mol
LogP5.40
Rot. Bonds5

About 1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone

1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone (PubChem CID 166889818) has the molecular formula C29H31F4N5O2 and a molecular weight of 557.59 g/mol. Its IUPAC name is 1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone.

Molecular Properties

Compound Name1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone
PubChem CID166889818
Molecular FormulaC29H31F4N5O2
Molecular Weight557.59 g/mol
Exact Mass557.24
IUPAC Name1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c3c(c4c(c2n1)CCO4)[C@]1(CCN(C(=O)CF)[C@H](C)C1)NC3
InChIInChI=1S/C29H31F4N5O2/c1-14-11-29(8-9-38(14)21(39)12-30)23-20(13-34-29)22-25(19-7-10-40-26(19)23)36-16(3)37-28(22)35-15(2)17-5-4-6-18(24(17)31)27(32)33/h4-6,14-15,27,34H,7-13H2,1-3H3,(H,35,36,37)/t14-,15-,29-/m1/s1
InChIKeyNLNHCENHPWGXOI-MJSDIWTKSA-N
XLogP5.40
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone with MolForge

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Related Compounds

1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone
CID 166889588
[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone
CID 166889617
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol
CID 166889909
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohexan-1-ol
CID 163322192
6-(3-aminoazetidin-1-yl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 175376919
1-[3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydrofuro[3,2-h]quinazolin-6-yl]oxy]azetidin-1-yl]ethanone
CID 162383571
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3R)-3-methylmorpholin-4-yl]pyrido[4,3-d]pyrimidin-7-one
CID 167513927
cyclopropyl-[3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]azetidin-1-yl]methanone
CID 162383573
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-one
CID 167513935
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 166889791
4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol
CID 166889603
2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal
CID 166889495

Frequently Asked Questions

What is the IUPAC name of 1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone?
The IUPAC name of 1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone (CID 166889818) is 1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone?
The canonical SMILES for 1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c3c(c4c(c2n1)CCO4)[C@]1(CCN(C(=O)CF)[C@H](C)C1)NC3.
What is the InChIKey of 1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone?
The InChIKey is NLNHCENHPWGXOI-MJSDIWTKSA-N. The full InChI is InChI=1S/C29H31F4N5O2/c1-14-11-29(8-9-38(14)21(39)12-30)23-20(13-34-29)22-25(19-7-10-40-26(19)23)36-16(3)37-28(22)35-15(2)17-5-4-6-18(24(17)31)27(32)33/h4-6,14-15,27,34H,7-13H2,1-3H3,(H,35,36,37)/t14-,15-,29-/m1/s1.
What are the key properties of 1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone?
1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone has a molecular weight of 557.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'R,5R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2',14-dimethylspiro[8-oxa-4,13,15-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11,13,15-pentaene-5,4'-piperidine]-1'-yl]-2-fluoroethanone is sourced from PubChem (CID 166889818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).