ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate

C25H29F5N6O2 — CID 169058654

IUPACethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1C(C)(F)F
InChIInChI=1S/C25H29F5N6O2/c1-5-38-22(37)35-17-7-6-14-15(11-31-20(14)18(17)24(4,26)27)19-16(25(28,29)30)12-32-21(36-19)34-13-8-9-23(2,3)33-10-13/h6-7,11-13,31,33H,5,8-10H2,1-4H3,(H,35,37)(H,32,34,36)/t13-/m0/s1
InChIKeyGLPHQQFLJXSDCL-ZDUSSCGKSA-N
MW540.54 g/mol
LogP6.27
Rot. Bonds6

About ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate

ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (PubChem CID 169058654) has the molecular formula C25H29F5N6O2 and a molecular weight of 540.54 g/mol. Its IUPAC name is ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
PubChem CID169058654
Molecular FormulaC25H29F5N6O2
Molecular Weight540.54 g/mol
Exact Mass540.23
IUPAC Nameethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1C(C)(F)F
InChIInChI=1S/C25H29F5N6O2/c1-5-38-22(37)35-17-7-6-14-15(11-31-20(14)18(17)24(4,26)27)19-16(25(28,29)30)12-32-21(36-19)34-13-8-9-23(2,3)33-10-13/h6-7,11-13,31,33H,5,8-10H2,1-4H3,(H,35,37)(H,32,34,36)/t13-/m0/s1
InChIKeyGLPHQQFLJXSDCL-ZDUSSCGKSA-N
XLogP6.27
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The IUPAC name of ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (CID 169058654) is ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.
What is the SMILES notation for ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The canonical SMILES for ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is CCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1C(C)(F)F.
What is the InChIKey of ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The InChIKey is GLPHQQFLJXSDCL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H29F5N6O2/c1-5-38-22(37)35-17-7-6-14-15(11-31-20(14)18(17)24(4,26)27)19-16(25(28,29)30)12-32-21(36-19)34-13-8-9-23(2,3)33-10-13/h6-7,11-13,31,33H,5,8-10H2,1-4H3,(H,35,37)(H,32,34,36)/t13-/m0/s1.
What are the key properties of ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate has a molecular weight of 540.54 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[7-(1,1-difluoroethyl)-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169058654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).