[4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol

C28H28F5N7O — CID 71235460

IUPAC[4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol
SMILESNc1nccn2c([C@@H]3CCCN(C[C@H]4CC4(F)F)C3)nc(-c3ccc(C(O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C28H28F5N7O/c29-27(30)13-20(27)15-39-10-1-2-18(14-39)25-38-22(23-24(34)36-9-11-40(23)25)16-3-5-17(6-4-16)26(41)37-21-12-19(7-8-35-21)28(31,32)33/h3-9,11-12,18,20,26,41H,1-2,10,13-15H2,(H2,34,36)(H,35,37)/t18-,20-,26?/m1/s1
InChIKeyXTWVHCPZNOROAS-GNRAYRMUSA-N
MW573.57 g/mol
LogP5.33
Rot. Bonds7

About [4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol

[4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol (PubChem CID 71235460) has the molecular formula C28H28F5N7O and a molecular weight of 573.57 g/mol. Its IUPAC name is [4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol.

Molecular Properties

Compound Name[4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol
PubChem CID71235460
Molecular FormulaC28H28F5N7O
Molecular Weight573.57 g/mol
Exact Mass573.23
IUPAC Name[4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol
SMILESNc1nccn2c([C@@H]3CCCN(C[C@H]4CC4(F)F)C3)nc(-c3ccc(C(O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C28H28F5N7O/c29-27(30)13-20(27)15-39-10-1-2-18(14-39)25-38-22(23-24(34)36-9-11-40(23)25)16-3-5-17(6-4-16)26(41)37-21-12-19(7-8-35-21)28(31,32)33/h3-9,11-12,18,20,26,41H,1-2,10,13-15H2,(H2,34,36)(H,35,37)/t18-,20-,26?/m1/s1
InChIKeyXTWVHCPZNOROAS-GNRAYRMUSA-N
XLogP5.33
TPSA104.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol?
The IUPAC name of [4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol (CID 71235460) is [4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol.
What is the SMILES notation for [4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol?
The canonical SMILES for [4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol is Nc1nccn2c([C@@H]3CCCN(C[C@H]4CC4(F)F)C3)nc(-c3ccc(C(O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of [4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol?
The InChIKey is XTWVHCPZNOROAS-GNRAYRMUSA-N. The full InChI is InChI=1S/C28H28F5N7O/c29-27(30)13-20(27)15-39-10-1-2-18(14-39)25-38-22(23-24(34)36-9-11-40(23)25)16-3-5-17(6-4-16)26(41)37-21-12-19(7-8-35-21)28(31,32)33/h3-9,11-12,18,20,26,41H,1-2,10,13-15H2,(H2,34,36)(H,35,37)/t18-,20-,26?/m1/s1.
What are the key properties of [4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol?
[4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol has a molecular weight of 573.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-amino-3-[(3R)-1-[[(1R)-2,2-difluorocyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-[[4-(trifluoromethyl)-2-pyridinyl]amino]methanol is sourced from PubChem (CID 71235460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).