trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid

C31H33FN6O4 — CID 121455695

IUPACtrans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C3CC3)ccn2)cc(F)c1-c1nc([C@@]2(C)CC[C@](C)(C(=O)O)C2)n2ccnc(N)c12
InChIInChI=1S/C31H33FN6O4/c1-4-42-21-14-19(27(39)36-22-15-18(7-10-34-22)17-5-6-17)13-20(32)23(21)24-25-26(33)35-11-12-38(25)28(37-24)30(2)8-9-31(3,16-30)29(40)41/h7,10-15,17H,4-6,8-9,16H2,1-3H3,(H2,33,35)(H,40,41)(H,34,36,39)/t30-,31-/m0/s1
InChIKeyIYYXXIKRADUCPC-CONSDPRKSA-N
MW572.64 g/mol
LogP5.57
Rot. Bonds8

About trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid

trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid (PubChem CID 121455695) has the molecular formula C31H33FN6O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
PubChem CID121455695
Molecular FormulaC31H33FN6O4
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC Nametrans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C3CC3)ccn2)cc(F)c1-c1nc([C@@]2(C)CC[C@](C)(C(=O)O)C2)n2ccnc(N)c12
InChIInChI=1S/C31H33FN6O4/c1-4-42-21-14-19(27(39)36-22-15-18(7-10-34-22)17-5-6-17)13-20(32)23(21)24-25-26(33)35-11-12-38(25)28(37-24)30(2)8-9-31(3,16-30)29(40)41/h7,10-15,17H,4-6,8-9,16H2,1-3H3,(H2,33,35)(H,40,41)(H,34,36,39)/t30-,31-/m0/s1
InChIKeyIYYXXIKRADUCPC-CONSDPRKSA-N
XLogP5.57
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid (CID 121455695) is trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C3CC3)ccn2)cc(F)c1-c1nc([C@@]2(C)CC[C@](C)(C(=O)O)C2)n2ccnc(N)c12.
What is the InChIKey of trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The InChIKey is IYYXXIKRADUCPC-CONSDPRKSA-N. The full InChI is InChI=1S/C31H33FN6O4/c1-4-42-21-14-19(27(39)36-22-15-18(7-10-34-22)17-5-6-17)13-20(32)23(21)24-25-26(33)35-11-12-38(25)28(37-24)30(2)8-9-31(3,16-30)29(40)41/h7,10-15,17H,4-6,8-9,16H2,1-3H3,(H2,33,35)(H,40,41)(H,34,36,39)/t30-,31-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid has a molecular weight of 572.64 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121455695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).