4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H29F5N8O2 — CID 71223069

IUPAC4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c(N3CCCC(C(=O)N4CCCC(F)(F)C4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C30H29F5N8O2/c31-29(32)9-2-13-42(17-29)27(45)20-3-1-12-41(16-20)28-40-23(24-25(36)38-11-14-43(24)28)18-4-6-19(7-5-18)26(44)39-22-15-21(8-10-37-22)30(33,34)35/h4-8,10-11,14-15,20H,1-3,9,12-13,16-17H2,(H2,36,38)(H,37,39,44)
InChIKeyGRDJRFCTCKDRGN-UHFFFAOYSA-N
MW628.61 g/mol
LogP5.12
Rot. Bonds5

About 4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71223069) has the molecular formula C30H29F5N8O2 and a molecular weight of 628.61 g/mol. Its IUPAC name is 4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71223069
Molecular FormulaC30H29F5N8O2
Molecular Weight628.61 g/mol
Exact Mass628.23
IUPAC Name4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c(N3CCCC(C(=O)N4CCCC(F)(F)C4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C30H29F5N8O2/c31-29(32)9-2-13-42(17-29)27(45)20-3-1-12-41(16-20)28-40-23(24-25(36)38-11-14-43(24)28)18-4-6-19(7-5-18)26(44)39-22-15-21(8-10-37-22)30(33,34)35/h4-8,10-11,14-15,20H,1-3,9,12-13,16-17H2,(H2,36,38)(H,37,39,44)
InChIKeyGRDJRFCTCKDRGN-UHFFFAOYSA-N
XLogP5.12
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71223069) is 4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c(N3CCCC(C(=O)N4CCCC(F)(F)C4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is GRDJRFCTCKDRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5N8O2/c31-29(32)9-2-13-42(17-29)27(45)20-3-1-12-41(16-20)28-40-23(24-25(36)38-11-14-43(24)28)18-4-6-19(7-5-18)26(44)39-22-15-21(8-10-37-22)30(33,34)35/h4-8,10-11,14-15,20H,1-3,9,12-13,16-17H2,(H2,36,38)(H,37,39,44).
What are the key properties of 4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 628.61 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[3-(3,3-difluoropiperidine-1-carbonyl)piperidin-1-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71223069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).