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

C32H35F2N7O4 — CID 121455618

IUPAC4-[(2R,5S)-2-[8-amino-1-[4-[[4-(difluoromethyl)-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)ccn4)cc3)c3c(N)nccn23)CN1C1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C32H35F2N7O4/c1-18-17-45-23(16-41(18)22-7-10-32(2,11-8-22)31(43)44)29-39-25(26-28(35)37-13-14-40(26)29)19-3-5-20(6-4-19)30(42)38-24-15-21(27(33)34)9-12-36-24/h3-6,9,12-15,18,22-23,27H,7-8,10-11,16-17H2,1-2H3,(H2,35,37)(H,43,44)(H,36,38,42)/t18-,22?,23+,32?/m0/s1
InChIKeyCVOJMHFPBNLGOU-LYUGDNGYSA-N
MW619.67 g/mol
LogP5.36
Rot. Bonds7

About 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(difluoromethyl)-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-(difluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121455618) has the molecular formula C32H35F2N7O4 and a molecular weight of 619.67 g/mol. Its IUPAC name is 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(difluoromethyl)-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-(difluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121455618
Molecular FormulaC32H35F2N7O4
Molecular Weight619.67 g/mol
Exact Mass619.27
IUPAC Name4-[(2R,5S)-2-[8-amino-1-[4-[[4-(difluoromethyl)-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)ccn4)cc3)c3c(N)nccn23)CN1C1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C32H35F2N7O4/c1-18-17-45-23(16-41(18)22-7-10-32(2,11-8-22)31(43)44)29-39-25(26-28(35)37-13-14-40(26)29)19-3-5-20(6-4-19)30(42)38-24-15-21(27(33)34)9-12-36-24/h3-6,9,12-15,18,22-23,27H,7-8,10-11,16-17H2,1-2H3,(H2,35,37)(H,43,44)(H,36,38,42)/t18-,22?,23+,32?/m0/s1
InChIKeyCVOJMHFPBNLGOU-LYUGDNGYSA-N
XLogP5.36
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(difluoromethyl)-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-(difluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid (CID 121455618) is 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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)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-(difluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is CVOJMHFPBNLGOU-LYUGDNGYSA-N. The full InChI is InChI=1S/C32H35F2N7O4/c1-18-17-45-23(16-41(18)22-7-10-32(2,11-8-22)31(43)44)29-39-25(26-28(35)37-13-14-40(26)29)19-3-5-20(6-4-19)30(42)38-24-15-21(27(33)34)9-12-36-24/h3-6,9,12-15,18,22-23,27H,7-8,10-11,16-17H2,1-2H3,(H2,35,37)(H,43,44)(H,36,38,42)/t18-,22?,23+,32?/m0/s1.
What are the key properties of 4-[(2R,5S)-2-[8-amino-1-[4-[[4-(difluoromethyl)-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-(difluoromethyl)-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 619.67 g/mol, XLogP of 5.36, 7 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-(difluoromethyl)-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 121455618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).