4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H29ClF3N7O4 — CID 121455096

IUPAC4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)CC)[C@@H](C)CO2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C29H29ClF3N7O4/c1-4-23(41)39-13-20(44-14-15(39)3)27-38-24(25-26(34)36-12-21(30)40(25)27)18-7-6-16(10-19(18)43-5-2)28(42)37-22-11-17(8-9-35-22)29(31,32)33/h6-12,15,20H,4-5,13-14H2,1-3H3,(H2,34,36)(H,35,37,42)/t15-,20+/m0/s1
InChIKeySMJFLWLUNRXOJI-MGPUTAFESA-N
MW632.04 g/mol
LogP5.40
Rot. Bonds7

About 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455096) has the molecular formula C29H29ClF3N7O4 and a molecular weight of 632.04 g/mol. Its IUPAC name is 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455096
Molecular FormulaC29H29ClF3N7O4
Molecular Weight632.04 g/mol
Exact Mass631.19
IUPAC Name4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)CC)[C@@H](C)CO2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C29H29ClF3N7O4/c1-4-23(41)39-13-20(44-14-15(39)3)27-38-24(25-26(34)36-12-21(30)40(25)27)18-7-6-16(10-19(18)43-5-2)28(42)37-22-11-17(8-9-35-22)29(31,32)33/h6-12,15,20H,4-5,13-14H2,1-3H3,(H2,34,36)(H,35,37,42)/t15-,20+/m0/s1
InChIKeySMJFLWLUNRXOJI-MGPUTAFESA-N
XLogP5.40
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.04
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

4-[8-amino-5-chloro-3-(6-methyl-1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 145112606
4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-(oxan-4-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 121455180
4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89395270
4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
CID 121455591
4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121456360
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide
CID 121456341
3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 121455487
4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
CID 121455850
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283746
4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121455088
4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123347763
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282975

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455096) is 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)CC)[C@@H](C)CO2)n2c(Cl)cnc(N)c12.
What is the InChIKey of 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SMJFLWLUNRXOJI-MGPUTAFESA-N. The full InChI is InChI=1S/C29H29ClF3N7O4/c1-4-23(41)39-13-20(44-14-15(39)3)27-38-24(25-26(34)36-12-21(30)40(25)27)18-7-6-16(10-19(18)43-5-2)28(42)37-22-11-17(8-9-35-22)29(31,32)33/h6-12,15,20H,4-5,13-14H2,1-3H3,(H2,34,36)(H,35,37,42)/t15-,20+/m0/s1.
What are the key properties of 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 632.04 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).