4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H28F5N7O3 — CID 71227158

IUPAC4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]2C(F)F)COC1
InChIInChI=1S/C30H28F5N7O3/c1-29(14-45-15-29)28(44)42-13-18(6-7-20(42)24(31)32)26-40-22(23-25(36)38-10-11-41(23)26)16-2-4-17(5-3-16)27(43)39-21-12-19(8-9-37-21)30(33,34)35/h2-5,8-12,18,20,24H,6-7,13-15H2,1H3,(H2,36,38)(H,37,39,43)/t18-,20-/m1/s1
InChIKeyLPKAQTRYJFAIKE-UYAOXDASSA-N
MW629.59 g/mol
LogP5.02
Rot. Bonds6

About 4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71227158) has the molecular formula C30H28F5N7O3 and a molecular weight of 629.59 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71227158
Molecular FormulaC30H28F5N7O3
Molecular Weight629.59 g/mol
Exact Mass629.22
IUPAC Name4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]2C(F)F)COC1
InChIInChI=1S/C30H28F5N7O3/c1-29(14-45-15-29)28(44)42-13-18(6-7-20(42)24(31)32)26-40-22(23-25(36)38-10-11-41(23)26)16-2-4-17(5-3-16)27(43)39-21-12-19(8-9-37-21)30(33,34)35/h2-5,8-12,18,20,24H,6-7,13-15H2,1H3,(H2,36,38)(H,37,39,43)/t18-,20-/m1/s1
InChIKeyLPKAQTRYJFAIKE-UYAOXDASSA-N
XLogP5.02
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

Acalabrutinib
CID 71226662
Imidazopyridine, 42
CID 25138266
4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282962
Clk-IN-T3
CID 132585205
Imidazopyridine, 43
CID 25138267
Imidazopyridine, 45
CID 25138269
AP-24226
CID 25210550
7-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
CID 70116605
US9718828, Example, 398
CID 71225940
US9718828, Example, 397
CID 71226110

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71227158) is 4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(C(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]2C(F)F)COC1.
What is the InChIKey of 4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is LPKAQTRYJFAIKE-UYAOXDASSA-N. The full InChI is InChI=1S/C30H28F5N7O3/c1-29(14-45-15-29)28(44)42-13-18(6-7-20(42)24(31)32)26-40-22(23-25(36)38-10-11-41(23)26)16-2-4-17(5-3-16)27(43)39-21-12-19(8-9-37-21)30(33,34)35/h2-5,8-12,18,20,24H,6-7,13-15H2,1H3,(H2,36,38)(H,37,39,43)/t18-,20-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 629.59 g/mol, XLogP of 5.02, 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,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71227158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).