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

C30H31F3N6O4 — CID 121455598

IUPACcis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CC[C@@](C(=O)O)(C(C)C)C2)n2ccnc(N)c12
InChIInChI=1S/C30H31F3N6O4/c1-4-43-21-13-17(27(40)37-22-14-19(8-10-35-22)30(31,32)33)5-6-20(21)23-24-25(34)36-11-12-39(24)26(38-23)18-7-9-29(15-18,16(2)3)28(41)42/h5-6,8,10-14,16,18H,4,7,9,15H2,1-3H3,(H2,34,36)(H,41,42)(H,35,37,40)/t18-,29-/m0/s1
InChIKeyCDJZBALCZBNMDV-YRVHBCJASA-N
MW596.61 g/mol
LogP6.04
Rot. Bonds8

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

cis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (PubChem CID 121455598) has the molecular formula C30H31F3N6O4 and a molecular weight of 596.61 g/mol. Its IUPAC name is cis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
PubChem CID121455598
Molecular FormulaC30H31F3N6O4
Molecular Weight596.61 g/mol
Exact Mass596.24
IUPAC Namecis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CC[C@@](C(=O)O)(C(C)C)C2)n2ccnc(N)c12
InChIInChI=1S/C30H31F3N6O4/c1-4-43-21-13-17(27(40)37-22-14-19(8-10-35-22)30(31,32)33)5-6-20(21)23-24-25(34)36-11-12-39(24)26(38-23)18-7-9-29(15-18,16(2)3)28(41)42/h5-6,8,10-14,16,18H,4,7,9,15H2,1-3H3,(H2,34,36)(H,41,42)(H,35,37,40)/t18-,29-/m0/s1
InChIKeyCDJZBALCZBNMDV-YRVHBCJASA-N
XLogP6.04
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
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 cis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (CID 121455598) is cis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CC[C@@](C(=O)O)(C(C)C)C2)n2ccnc(N)c12.
What is the InChIKey of cis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The InChIKey is CDJZBALCZBNMDV-YRVHBCJASA-N. The full InChI is InChI=1S/C30H31F3N6O4/c1-4-43-21-13-17(27(40)37-22-14-19(8-10-35-22)30(31,32)33)5-6-20(21)23-24-25(34)36-11-12-39(24)26(38-23)18-7-9-29(15-18,16(2)3)28(41)42/h5-6,8,10-14,16,18H,4,7,9,15H2,1-3H3,(H2,34,36)(H,41,42)(H,35,37,40)/t18-,29-/m0/s1.
What are the key properties of cis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
cis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid has a molecular weight of 596.61 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[8-amino-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121455598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).