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

C30H31F3N6O4 — CID 121455708

IUPACtrans-(1R,3S)-3-[8-amino-1-[2-ethoxy-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)ccc1-c1nc([C@H]2CC[C@@](C)(C(=O)O)C2(C)C)n2ccnc(N)c12
InChIInChI=1S/C30H31F3N6O4/c1-5-43-20-14-16(26(40)37-21-15-17(9-11-35-21)30(31,32)33)6-7-18(20)22-23-24(34)36-12-13-39(23)25(38-22)19-8-10-29(4,27(41)42)28(19,2)3/h6-7,9,11-15,19H,5,8,10H2,1-4H3,(H2,34,36)(H,41,42)(H,35,37,40)/t19-,29+/m1/s1
InChIKeyCKMGQSUGACYPET-XBBWARJSSA-N
MW596.61 g/mol
LogP6.04
Rot. Bonds7

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

trans-(1R,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 121455708) has the molecular formula C30H31F3N6O4 and a molecular weight of 596.61 g/mol. Its IUPAC name is trans-(1R,3S)-3-[8-amino-1-[2-ethoxy-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-(1R,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID121455708
Molecular FormulaC30H31F3N6O4
Molecular Weight596.61 g/mol
Exact Mass596.24
IUPAC Nametrans-(1R,3S)-3-[8-amino-1-[2-ethoxy-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)ccc1-c1nc([C@H]2CC[C@@](C)(C(=O)O)C2(C)C)n2ccnc(N)c12
InChIInChI=1S/C30H31F3N6O4/c1-5-43-20-14-16(26(40)37-21-15-17(9-11-35-21)30(31,32)33)6-7-18(20)22-23-24(34)36-12-13-39(23)25(38-22)19-8-10-29(4,27(41)42)28(19,2)3/h6-7,9,11-15,19H,5,8,10H2,1-4H3,(H2,34,36)(H,41,42)(H,35,37,40)/t19-,29+/m1/s1
InChIKeyCKMGQSUGACYPET-XBBWARJSSA-N
XLogP6.04
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[8-amino-1-[2-ethoxy-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-(1R,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 121455708) is trans-(1R,3S)-3-[8-amino-1-[2-ethoxy-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-(1R,3S)-3-[8-amino-1-[2-ethoxy-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-(1R,3S)-3-[8-amino-1-[2-ethoxy-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)ccc1-c1nc([C@H]2CC[C@@](C)(C(=O)O)C2(C)C)n2ccnc(N)c12.
What is the InChIKey of trans-(1R,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is CKMGQSUGACYPET-XBBWARJSSA-N. The full InChI is InChI=1S/C30H31F3N6O4/c1-5-43-20-14-16(26(40)37-21-15-17(9-11-35-21)30(31,32)33)6-7-18(20)22-23-24(34)36-12-13-39(23)25(38-22)19-8-10-29(4,27(41)42)28(19,2)3/h6-7,9,11-15,19H,5,8,10H2,1-4H3,(H2,34,36)(H,41,42)(H,35,37,40)/t19-,29+/m1/s1.
What are the key properties of trans-(1R,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1R,3S)-3-[8-amino-1-[2-ethoxy-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 596.61 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[8-amino-1-[2-ethoxy-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 121455708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).