trans-(1S,3R)-3-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C29H28F4N6O4 — CID 121455689

IUPACtrans-(1S,3R)-3-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc([C@@H]2CC[C@](C)(C(=O)O)C2(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H28F4N6O4/c1-27(2)16(5-7-28(27,3)26(41)42)24-38-21(22-23(34)36-9-10-39(22)24)20-17(30)11-14(12-18(20)43-4)25(40)37-19-13-15(6-8-35-19)29(31,32)33/h6,8-13,16H,5,7H2,1-4H3,(H2,34,36)(H,41,42)(H,35,37,40)/t16-,28+/m0/s1
InChIKeyKCJOXBJMGZYELW-DEXQXJORSA-N
MW600.57 g/mol
LogP5.79
Rot. Bonds6

About trans-(1S,3R)-3-[8-amino-1-[2-fluoro-6-methoxy-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-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 121455689) has the molecular formula C29H28F4N6O4 and a molecular weight of 600.57 g/mol. Its IUPAC name is trans-(1S,3R)-3-[8-amino-1-[2-fluoro-6-methoxy-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-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID121455689
Molecular FormulaC29H28F4N6O4
Molecular Weight600.57 g/mol
Exact Mass600.21
IUPAC Nametrans-(1S,3R)-3-[8-amino-1-[2-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc([C@@H]2CC[C@](C)(C(=O)O)C2(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H28F4N6O4/c1-27(2)16(5-7-28(27,3)26(41)42)24-38-21(22-23(34)36-9-10-39(22)24)20-17(30)11-14(12-18(20)43-4)25(40)37-19-13-15(6-8-35-19)29(31,32)33/h6,8-13,16H,5,7H2,1-4H3,(H2,34,36)(H,41,42)(H,35,37,40)/t16-,28+/m0/s1
InChIKeyKCJOXBJMGZYELW-DEXQXJORSA-N
XLogP5.79
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 55.79
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-fluoro-6-methoxy-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-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 121455689) is trans-(1S,3R)-3-[8-amino-1-[2-fluoro-6-methoxy-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-fluoro-6-methoxy-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-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-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-fluoro-6-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is KCJOXBJMGZYELW-DEXQXJORSA-N. The full InChI is InChI=1S/C29H28F4N6O4/c1-27(2)16(5-7-28(27,3)26(41)42)24-38-21(22-23(34)36-9-10-39(22)24)20-17(30)11-14(12-18(20)43-4)25(40)37-19-13-15(6-8-35-19)29(31,32)33/h6,8-13,16H,5,7H2,1-4H3,(H2,34,36)(H,41,42)(H,35,37,40)/t16-,28+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[8-amino-1-[2-fluoro-6-methoxy-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-fluoro-6-methoxy-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 600.57 g/mol, XLogP of 5.79, 6 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-fluoro-6-methoxy-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 121455689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).