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

C32H34F3N7O5 — CID 121455556

IUPAC4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C3CCC(C)(C(=O)O)CC3)CCO2)n2ccnc(N)c12
InChIInChI=1S/C32H34F3N7O5/c1-31(30(44)45)8-5-20(6-9-31)41-13-14-47-23(17-41)28-40-25(26-27(36)38-11-12-42(26)28)21-4-3-18(15-22(21)46-2)29(43)39-24-16-19(7-10-37-24)32(33,34)35/h3-4,7,10-12,15-16,20,23H,5-6,8-9,13-14,17H2,1-2H3,(H2,36,38)(H,44,45)(H,37,39,43)/t20?,23-,31?/m1/s1
InChIKeyWCBBOGCBAKPCLB-QXYXZSIFSA-N
MW653.66 g/mol
LogP5.06
Rot. Bonds7

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

4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121455556) has the molecular formula C32H34F3N7O5 and a molecular weight of 653.66 g/mol. Its IUPAC name is 4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121455556
Molecular FormulaC32H34F3N7O5
Molecular Weight653.66 g/mol
Exact Mass653.26
IUPAC Name4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C3CCC(C)(C(=O)O)CC3)CCO2)n2ccnc(N)c12
InChIInChI=1S/C32H34F3N7O5/c1-31(30(44)45)8-5-20(6-9-31)41-13-14-47-23(17-41)28-40-25(26-27(36)38-11-12-42(26)28)21-4-3-18(15-22(21)46-2)29(43)39-24-16-19(7-10-37-24)32(33,34)35/h3-4,7,10-12,15-16,20,23H,5-6,8-9,13-14,17H2,1-2H3,(H2,36,38)(H,44,45)(H,37,39,43)/t20?,23-,31?/m1/s1
InChIKeyWCBBOGCBAKPCLB-QXYXZSIFSA-N
XLogP5.06
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.66
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid (CID 121455556) is 4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C3CCC(C)(C(=O)O)CC3)CCO2)n2ccnc(N)c12.
What is the InChIKey of 4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is WCBBOGCBAKPCLB-QXYXZSIFSA-N. The full InChI is InChI=1S/C32H34F3N7O5/c1-31(30(44)45)8-5-20(6-9-31)41-13-14-47-23(17-41)28-40-25(26-27(36)38-11-12-42(26)28)21-4-3-18(15-22(21)46-2)29(43)39-24-16-19(7-10-37-24)32(33,34)35/h3-4,7,10-12,15-16,20,23H,5-6,8-9,13-14,17H2,1-2H3,(H2,36,38)(H,44,45)(H,37,39,43)/t20?,23-,31?/m1/s1.
What are the key properties of 4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 653.66 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).