(1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid

C32H33F3N6O4 — CID 145112428

IUPAC(1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2C[C@H]3C[C@@H](C2)C(C(=O)O)CC3C)n2ccnc(N)c12
InChIInChI=1S/C32H33F3N6O4/c1-3-45-24-14-17(30(42)39-25-15-21(6-7-37-25)32(33,34)35)4-5-22(24)26-27-28(36)38-8-9-41(27)29(40-26)20-12-18-11-19(13-20)23(31(43)44)10-16(18)2/h4-9,14-16,18-20,23H,3,10-13H2,1-2H3,(H2,36,38)(H,43,44)(H,37,39,42)/t16?,18-,19+,20+,23?/m1/s1
InChIKeyKTOURNRMEWAYDL-TYJSAFHXSA-N
MW622.65 g/mol
LogP6.28
Rot. Bonds7

About (1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid

(1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid (PubChem CID 145112428) has the molecular formula C32H33F3N6O4 and a molecular weight of 622.65 g/mol. Its IUPAC name is (1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid
PubChem CID145112428
Molecular FormulaC32H33F3N6O4
Molecular Weight622.65 g/mol
Exact Mass622.25
IUPAC Name(1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2C[C@H]3C[C@@H](C2)C(C(=O)O)CC3C)n2ccnc(N)c12
InChIInChI=1S/C32H33F3N6O4/c1-3-45-24-14-17(30(42)39-25-15-21(6-7-37-25)32(33,34)35)4-5-22(24)26-27-28(36)38-8-9-41(27)29(40-26)20-12-18-11-19(13-20)23(31(43)44)10-16(18)2/h4-9,14-16,18-20,23H,3,10-13H2,1-2H3,(H2,36,38)(H,43,44)(H,37,39,42)/t16?,18-,19+,20+,23?/m1/s1
InChIKeyKTOURNRMEWAYDL-TYJSAFHXSA-N
XLogP6.28
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-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

Related Compounds

4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283326
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 76900863
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethoxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76903329
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106864
4-(8-amino-3-((7R,9aS)-2-isonicotinoyl-4-oxooctahydro-1H-pyrido[1,2-a]pyrazin-7-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77107252
US10087188, Example 172
CID 121455794
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-hydroxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 136258486
(S)-N-(2,6-difluorophenyl)-3-(3-(2-(3-(3-(dimethylamino)-2-hydroxypropoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571812
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 162653315

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid?
The IUPAC name of (1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid (CID 145112428) is (1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid.
What is the SMILES notation for (1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid?
The canonical SMILES for (1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2C[C@H]3C[C@@H](C2)C(C(=O)O)CC3C)n2ccnc(N)c12.
What is the InChIKey of (1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid?
The InChIKey is KTOURNRMEWAYDL-TYJSAFHXSA-N. The full InChI is InChI=1S/C32H33F3N6O4/c1-3-45-24-14-17(30(42)39-25-15-21(6-7-37-25)32(33,34)35)4-5-22(24)26-27-28(36)38-8-9-41(27)29(40-26)20-12-18-11-19(13-20)23(31(43)44)10-16(18)2/h4-9,14-16,18-20,23H,3,10-13H2,1-2H3,(H2,36,38)(H,43,44)(H,37,39,42)/t16?,18-,19+,20+,23?/m1/s1.
What are the key properties of (1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid?
(1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid has a molecular weight of 622.65 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-methylbicyclo[3.3.1]nonane-2-carboxylic acid is sourced from PubChem (CID 145112428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).