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

C29H29FN6O3 — CID 121455741

IUPACtrans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3F)c3c(N)nccn23)C1
InChIInChI=1S/C29H29FN6O3/c1-29(28(38)39)9-2-3-19(15-29)26-35-23(24-25(31)33-11-12-36(24)26)20-7-6-18(13-21(20)30)27(37)34-22-14-17(8-10-32-22)16-4-5-16/h6-8,10-14,16,19H,2-5,9,15H2,1H3,(H2,31,33)(H,38,39)(H,32,34,37)/t19-,29+/m0/s1
InChIKeyQNXZNTMJFOYFKX-ADXZGYQBSA-N
MW528.59 g/mol
LogP5.39
Rot. Bonds6

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

trans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121455741) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is trans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121455741
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Nametrans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3F)c3c(N)nccn23)C1
InChIInChI=1S/C29H29FN6O3/c1-29(28(38)39)9-2-3-19(15-29)26-35-23(24-25(31)33-11-12-36(24)26)20-7-6-18(13-21(20)30)27(37)34-22-14-17(8-10-32-22)16-4-5-16/h6-8,10-14,16,19H,2-5,9,15H2,1H3,(H2,31,33)(H,38,39)(H,32,34,37)/t19-,29+/m0/s1
InChIKeyQNXZNTMJFOYFKX-ADXZGYQBSA-N
XLogP5.39
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

Acalabrutinib
CID 71226662
4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282962
AP-24226
CID 25210550
US9718828, Example, 398
CID 71225940
US9718828, Example, 397
CID 71226110
(R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)-pyridin-2-yl)benzamide
CID 71226207
US9718828, Example, 486
CID 71226521
US9718828, Example, 395
CID 71226620
US9718828, Example, 480
CID 71226635
4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid (CID 121455741) is trans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid is C[C@@]1(C(=O)O)CCC[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3F)c3c(N)nccn23)C1.
What is the InChIKey of trans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is QNXZNTMJFOYFKX-ADXZGYQBSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-29(28(38)39)9-2-3-19(15-29)26-35-23(24-25(31)33-11-12-36(24)26)20-7-6-18(13-21(20)30)27(37)34-22-14-17(8-10-32-22)16-4-5-16/h6-8,10-14,16,19H,2-5,9,15H2,1H3,(H2,31,33)(H,38,39)(H,32,34,37)/t19-,29+/m0/s1.
What are the key properties of trans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
trans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 528.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).