trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C30H30F4N6O4 — CID 121455638

IUPACtrans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(F)cc1-c1nc([C@@H]2CC[C@](C)(C(=O)O)C2(C)C)n2ccnc(N)c12
InChIInChI=1S/C30H30F4N6O4/c1-5-44-20-14-16(26(41)38-21-12-15(7-9-36-21)30(32,33)34)19(31)13-17(20)22-23-24(35)37-10-11-40(23)25(39-22)18-6-8-29(4,27(42)43)28(18,2)3/h7,9-14,18H,5-6,8H2,1-4H3,(H2,35,37)(H,42,43)(H,36,38,41)/t18-,29+/m0/s1
InChIKeyNISBPKCRPGNQAF-RBSBEOHCSA-N
MW614.60 g/mol
LogP6.18
Rot. Bonds7

About trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 121455638) has the molecular formula C30H30F4N6O4 and a molecular weight of 614.60 g/mol. Its IUPAC name is trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID121455638
Molecular FormulaC30H30F4N6O4
Molecular Weight614.60 g/mol
Exact Mass614.23
IUPAC Nametrans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(F)cc1-c1nc([C@@H]2CC[C@](C)(C(=O)O)C2(C)C)n2ccnc(N)c12
InChIInChI=1S/C30H30F4N6O4/c1-5-44-20-14-16(26(41)38-21-12-15(7-9-36-21)30(32,33)34)19(31)13-17(20)22-23-24(35)37-10-11-40(23)25(39-22)18-6-8-29(4,27(42)43)28(18,2)3/h7,9-14,18H,5-6,8H2,1-4H3,(H2,35,37)(H,42,43)(H,36,38,41)/t18-,29+/m0/s1
InChIKeyNISBPKCRPGNQAF-RBSBEOHCSA-N
XLogP6.18
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 121455638) is trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(F)cc1-c1nc([C@@H]2CC[C@](C)(C(=O)O)C2(C)C)n2ccnc(N)c12.
What is the InChIKey of trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is NISBPKCRPGNQAF-RBSBEOHCSA-N. The full InChI is InChI=1S/C30H30F4N6O4/c1-5-44-20-14-16(26(41)38-21-12-15(7-9-36-21)30(32,33)34)19(31)13-17(20)22-23-24(35)37-10-11-40(23)25(39-22)18-6-8-29(4,27(42)43)28(18,2)3/h7,9-14,18H,5-6,8H2,1-4H3,(H2,35,37)(H,42,43)(H,36,38,41)/t18-,29+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 614.60 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[8-amino-1-[2-ethoxy-5-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121455638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).