4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H27F4N7O2 — CID 71226367

IUPAC4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIInChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/m0/s1
InChIKeyJUSWPUDQOKINJO-MAUKXSAKSA-N
MW581.57 g/mol
LogP5.29
Rot. Bonds5

About 4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71226367) has the molecular formula C29H27F4N7O2 and a molecular weight of 581.57 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71226367
Molecular FormulaC29H27F4N7O2
Molecular Weight581.57 g/mol
Exact Mass581.22
IUPAC Name4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIInChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/m0/s1
InChIKeyJUSWPUDQOKINJO-MAUKXSAKSA-N
XLogP5.29
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71226367) is 4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1.
What is the InChIKey of 4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JUSWPUDQOKINJO-MAUKXSAKSA-N. The full InChI is InChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/m0/s1.
What are the key properties of 4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 581.57 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71226367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).