4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid

C32H34F3N7O4 — CID 121455541

IUPAC4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C32H34F3N7O4/c1-18-17-46-23(16-42(18)22-7-10-31(2,11-8-22)30(44)45)28-40-25(26-27(36)38-13-14-41(26)28)19-3-5-20(6-4-19)29(43)39-24-15-21(9-12-37-24)32(33,34)35/h3-6,9,12-15,18,22-23H,7-8,10-11,16-17H2,1-2H3,(H2,36,38)(H,44,45)(H,37,39,43)/t18-,22?,23+,31?/m0/s1
InChIKeyWRQPKXXLYRQWHV-AXKXJJNTSA-N
MW637.66 g/mol
LogP5.44
Rot. Bonds6

About 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid

4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121455541) has the molecular formula C32H34F3N7O4 and a molecular weight of 637.66 g/mol. Its IUPAC name is 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121455541
Molecular FormulaC32H34F3N7O4
Molecular Weight637.66 g/mol
Exact Mass637.26
IUPAC Name4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C32H34F3N7O4/c1-18-17-46-23(16-42(18)22-7-10-31(2,11-8-22)30(44)45)28-40-25(26-27(36)38-13-14-41(26)28)19-3-5-20(6-4-19)29(43)39-24-15-21(9-12-37-24)32(33,34)35/h3-6,9,12-15,18,22-23H,7-8,10-11,16-17H2,1-2H3,(H2,36,38)(H,44,45)(H,37,39,43)/t18-,22?,23+,31?/m0/s1
InChIKeyWRQPKXXLYRQWHV-AXKXJJNTSA-N
XLogP5.44
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.66
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid (CID 121455541) is 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid is C[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is WRQPKXXLYRQWHV-AXKXJJNTSA-N. The full InChI is InChI=1S/C32H34F3N7O4/c1-18-17-46-23(16-42(18)22-7-10-31(2,11-8-22)30(44)45)28-40-25(26-27(36)38-13-14-41(26)28)19-3-5-20(6-4-19)29(43)39-24-15-21(9-12-37-24)32(33,34)35/h3-6,9,12-15,18,22-23H,7-8,10-11,16-17H2,1-2H3,(H2,36,38)(H,44,45)(H,37,39,43)/t18-,22?,23+,31?/m0/s1.
What are the key properties of 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 637.66 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).