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

C25H21F3N6O3 — CID 121454977

IUPACcis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid
SMILESNc1nccn2c([C@@H]3CC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C25H21F3N6O3/c26-25(27,28)17-7-8-30-18(12-17)32-23(35)14-3-1-13(2-4-14)19-20-21(29)31-9-10-34(20)22(33-19)15-5-6-16(11-15)24(36)37/h1-4,7-10,12,15-16H,5-6,11H2,(H2,29,31)(H,36,37)(H,30,32,35)/t15-,16+/m1/s1
InChIKeyIBIYTZIJGUPNIQ-CVEARBPZSA-N
MW510.48 g/mol
LogP4.61
Rot. Bonds5

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

cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 121454977) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid
PubChem CID121454977
Molecular FormulaC25H21F3N6O3
Molecular Weight510.48 g/mol
Exact Mass510.16
IUPAC Namecis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid
SMILESNc1nccn2c([C@@H]3CC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C25H21F3N6O3/c26-25(27,28)17-7-8-30-18(12-17)32-23(35)14-3-1-13(2-4-14)19-20-21(29)31-9-10-34(20)22(33-19)15-5-6-16(11-15)24(36)37/h1-4,7-10,12,15-16H,5-6,11H2,(H2,29,31)(H,36,37)(H,30,32,35)/t15-,16+/m1/s1
InChIKeyIBIYTZIJGUPNIQ-CVEARBPZSA-N
XLogP4.61
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid (CID 121454977) is cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid is Nc1nccn2c([C@@H]3CC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid?
The InChIKey is IBIYTZIJGUPNIQ-CVEARBPZSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c26-25(27,28)17-7-8-30-18(12-17)32-23(35)14-3-1-13(2-4-14)19-20-21(29)31-9-10-34(20)22(33-19)15-5-6-16(11-15)24(36)37/h1-4,7-10,12,15-16H,5-6,11H2,(H2,29,31)(H,36,37)(H,30,32,35)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 510.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 121454977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).