benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate

C34H27F3N6O2 — CID 58824665

IUPACbenzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate
SMILESC[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(NC(=O)OCc4ccccc4)cn23)n1)c1ccccc1
InChIInChI=1S/C34H27F3N6O2/c1-22(24-11-6-3-7-12-24)39-32-38-18-17-28(41-32)31-30(25-13-8-14-26(19-25)34(35,36)37)42-29-16-15-27(20-43(29)31)40-33(44)45-21-23-9-4-2-5-10-23/h2-20,22H,21H2,1H3,(H,40,44)(H,38,39,41)/t22-/m0/s1
InChIKeyLOALMNPJNPNVKG-QFIPXVFZSA-N
MW608.62 g/mol
LogP8.40
Rot. Bonds8

About benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate

benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate (PubChem CID 58824665) has the molecular formula C34H27F3N6O2 and a molecular weight of 608.62 g/mol. Its IUPAC name is benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate
PubChem CID58824665
Molecular FormulaC34H27F3N6O2
Molecular Weight608.62 g/mol
Exact Mass608.21
IUPAC Namebenzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate
SMILESC[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(NC(=O)OCc4ccccc4)cn23)n1)c1ccccc1
InChIInChI=1S/C34H27F3N6O2/c1-22(24-11-6-3-7-12-24)39-32-38-18-17-28(41-32)31-30(25-13-8-14-26(19-25)34(35,36)37)42-29-16-15-27(20-43(29)31)40-33(44)45-21-23-9-4-2-5-10-23/h2-20,22H,21H2,1H3,(H,40,44)(H,38,39,41)/t22-/m0/s1
InChIKeyLOALMNPJNPNVKG-QFIPXVFZSA-N
XLogP8.40
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate?
The IUPAC name of benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate (CID 58824665) is benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate?
The canonical SMILES for benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate is C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccc(NC(=O)OCc4ccccc4)cn23)n1)c1ccccc1.
What is the InChIKey of benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate?
The InChIKey is LOALMNPJNPNVKG-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H27F3N6O2/c1-22(24-11-6-3-7-12-24)39-32-38-18-17-28(41-32)31-30(25-13-8-14-26(19-25)34(35,36)37)42-29-16-15-27(20-43(29)31)40-33(44)45-21-23-9-4-2-5-10-23/h2-20,22H,21H2,1H3,(H,40,44)(H,38,39,41)/t22-/m0/s1.
What are the key properties of benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate?
benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate has a molecular weight of 608.62 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate is sourced from PubChem (CID 58824665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).