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

C30H30ClF3N6O4 — CID 121455500

IUPACcis-(1S,3S)-3-[8-amino-5-chloro-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)n2c(Cl)cnc(N)c12
InChIInChI=1S/C30H30ClF3N6O4/c1-4-44-20-11-16(27(41)38-22-12-18(8-10-36-22)30(32,33)34)5-6-19(20)23-24-25(35)37-14-21(31)40(24)26(39-23)17-7-9-29(13-17,15(2)3)28(42)43/h5-6,8,10-12,14-15,17H,4,7,9,13H2,1-3H3,(H2,35,37)(H,42,43)(H,36,38,41)/t17-,29-/m0/s1
InChIKeyUCTRZAGWQCATCV-ADKRDUOOSA-N
MW631.06 g/mol
LogP6.69
Rot. Bonds8

About cis-(1S,3S)-3-[8-amino-5-chloro-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-5-chloro-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 121455500) has the molecular formula C30H30ClF3N6O4 and a molecular weight of 631.06 g/mol. Its IUPAC name is cis-(1S,3S)-3-[8-amino-5-chloro-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-5-chloro-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 CID121455500
Molecular FormulaC30H30ClF3N6O4
Molecular Weight631.06 g/mol
Exact Mass630.20
IUPAC Namecis-(1S,3S)-3-[8-amino-5-chloro-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)n2c(Cl)cnc(N)c12
InChIInChI=1S/C30H30ClF3N6O4/c1-4-44-20-11-16(27(41)38-22-12-18(8-10-36-22)30(32,33)34)5-6-19(20)23-24-25(35)37-14-21(31)40(24)26(39-23)17-7-9-29(13-17,15(2)3)28(42)43/h5-6,8,10-12,14-15,17H,4,7,9,13H2,1-3H3,(H2,35,37)(H,42,43)(H,36,38,41)/t17-,29-/m0/s1
InChIKeyUCTRZAGWQCATCV-ADKRDUOOSA-N
XLogP6.69
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.06
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[8-amino-5-chloro-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-5-chloro-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 121455500) is cis-(1S,3S)-3-[8-amino-5-chloro-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-5-chloro-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-5-chloro-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)n2c(Cl)cnc(N)c12.
What is the InChIKey of cis-(1S,3S)-3-[8-amino-5-chloro-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 UCTRZAGWQCATCV-ADKRDUOOSA-N. The full InChI is InChI=1S/C30H30ClF3N6O4/c1-4-44-20-11-16(27(41)38-22-12-18(8-10-36-22)30(32,33)34)5-6-19(20)23-24-25(35)37-14-21(31)40(24)26(39-23)17-7-9-29(13-17,15(2)3)28(42)43/h5-6,8,10-12,14-15,17H,4,7,9,13H2,1-3H3,(H2,35,37)(H,42,43)(H,36,38,41)/t17-,29-/m0/s1.
What are the key properties of cis-(1S,3S)-3-[8-amino-5-chloro-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-5-chloro-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 631.06 g/mol, XLogP of 6.69, 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-5-chloro-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 121455500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).