4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide

C29H28F3N7O3 — CID 71226635

IUPAC4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C29H28F3N7O3/c1-29(14-42-15-29)28(41)38-9-2-3-18(13-38)26-37-22(23-25(33)35-8-10-39(23)26)19-5-4-17(11-20(19)30)27(40)36-21-12-16(24(31)32)6-7-34-21/h4-8,10-12,18,24H,2-3,9,13-15H2,1H3,(H2,33,35)(H,34,36,40)/t18-/m1/s1
InChIKeyDYDGQEDVYCTGMO-GOSISDBHSA-N
MW579.58 g/mol
LogP4.45
Rot. Bonds6

About 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide (PubChem CID 71226635) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide
PubChem CID71226635
Molecular FormulaC29H28F3N7O3
Molecular Weight579.58 g/mol
Exact Mass579.22
IUPAC Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C29H28F3N7O3/c1-29(14-42-15-29)28(41)38-9-2-3-18(13-38)26-37-22(23-25(33)35-8-10-39(23)26)19-5-4-17(11-20(19)30)27(40)36-21-12-16(24(31)32)6-7-34-21/h4-8,10-12,18,24H,2-3,9,13-15H2,1H3,(H2,33,35)(H,34,36,40)/t18-/m1/s1
InChIKeyDYDGQEDVYCTGMO-GOSISDBHSA-N
XLogP4.45
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide 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-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide (CID 71226635) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide?
The InChIKey is DYDGQEDVYCTGMO-GOSISDBHSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-29(14-42-15-29)28(41)38-9-2-3-18(13-38)26-37-22(23-25(33)35-8-10-39(23)26)19-5-4-17(11-20(19)30)27(40)36-21-12-16(24(31)32)6-7-34-21/h4-8,10-12,18,24H,2-3,9,13-15H2,1H3,(H2,33,35)(H,34,36,40)/t18-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide?
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide has a molecular weight of 579.58 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide is sourced from PubChem (CID 71226635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).