cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate

C36H33F6N5O4 — CID 146631858

IUPACcyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
SMILESCc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@H](C)C(F)(F)F)cc3F)C(=O)OC3CCCC3)n3ccnc23)c(=O)n(C)c2ccc(F)cc12
InChIInChI=1S/C36H33F6N5O4/c1-18-25-14-20(37)8-11-29(25)46(3)34(49)30(18)24-10-9-22(47-13-12-43-32(24)47)17-28(35(50)51-23-6-4-5-7-23)45-33(48)31-26(38)15-21(16-27(31)39)44-19(2)36(40,41)42/h8-16,19,23,28,44H,4-7,17H2,1-3H3,(H,45,48)/t19-,28+/m1/s1
InChIKeyRBQDNLRVMNEJKF-GDJIYFAZSA-N
MW713.68 g/mol
LogP6.77
Rot. Bonds9

About cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate

cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 146631858) has the molecular formula C36H33F6N5O4 and a molecular weight of 713.68 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
PubChem CID146631858
Molecular FormulaC36H33F6N5O4
Molecular Weight713.68 g/mol
Exact Mass713.24
IUPAC Namecyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
SMILESCc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@H](C)C(F)(F)F)cc3F)C(=O)OC3CCCC3)n3ccnc23)c(=O)n(C)c2ccc(F)cc12
InChIInChI=1S/C36H33F6N5O4/c1-18-25-14-20(37)8-11-29(25)46(3)34(49)30(18)24-10-9-22(47-13-12-43-32(24)47)17-28(35(50)51-23-6-4-5-7-23)45-33(48)31-26(38)15-21(16-27(31)39)44-19(2)36(40,41)42/h8-16,19,23,28,44H,4-7,17H2,1-3H3,(H,45,48)/t19-,28+/m1/s1
InChIKeyRBQDNLRVMNEJKF-GDJIYFAZSA-N
XLogP6.77
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.68
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?
The IUPAC name of cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate (CID 146631858) is cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@H](C)C(F)(F)F)cc3F)C(=O)OC3CCCC3)n3ccnc23)c(=O)n(C)c2ccc(F)cc12.
What is the InChIKey of cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?
The InChIKey is RBQDNLRVMNEJKF-GDJIYFAZSA-N. The full InChI is InChI=1S/C36H33F6N5O4/c1-18-25-14-20(37)8-11-29(25)46(3)34(49)30(18)24-10-9-22(47-13-12-43-32(24)47)17-28(35(50)51-23-6-4-5-7-23)45-33(48)31-26(38)15-21(16-27(31)39)44-19(2)36(40,41)42/h8-16,19,23,28,44H,4-7,17H2,1-3H3,(H,45,48)/t19-,28+/m1/s1.
What are the key properties of cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate?
cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 713.68 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 146631858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).