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

C30H29F4N7O3 — CID 162668762

IUPAC4-[8-amino-3-[(3R,6S)-1-(1-hydroxycyclobutanecarbonyl)-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)C1(O)CCC1
InChIInChI=1S/C30H29F4N7O3/c1-16-3-4-18(15-41(16)28(43)29(44)8-2-9-29)26-39-23(24-25(35)37-11-12-40(24)26)20-6-5-17(13-21(20)31)27(42)38-22-14-19(7-10-36-22)30(32,33)34/h5-7,10-14,16,18,44H,2-4,8-9,15H2,1H3,(H2,35,37)(H,36,38,42)/t16-,18+/m0/s1
InChIKeyXBWHYQMGVRQMTB-FUHWJXTLSA-N
MW611.60 g/mol
LogP4.79
Rot. Bonds5

About 4-[8-amino-3-[(3R,6S)-1-(1-hydroxycyclobutanecarbonyl)-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-(1-hydroxycyclobutanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 162668762) has the molecular formula C30H29F4N7O3 and a molecular weight of 611.60 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-1-(1-hydroxycyclobutanecarbonyl)-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-(1-hydroxycyclobutanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID162668762
Molecular FormulaC30H29F4N7O3
Molecular Weight611.60 g/mol
Exact Mass611.23
IUPAC Name4-[8-amino-3-[(3R,6S)-1-(1-hydroxycyclobutanecarbonyl)-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)C1(O)CCC1
InChIInChI=1S/C30H29F4N7O3/c1-16-3-4-18(15-41(16)28(43)29(44)8-2-9-29)26-39-23(24-25(35)37-11-12-40(24)26)20-6-5-17(13-21(20)31)27(42)38-22-14-19(7-10-36-22)30(32,33)34/h5-7,10-14,16,18,44H,2-4,8-9,15H2,1H3,(H2,35,37)(H,36,38,42)/t16-,18+/m0/s1
InChIKeyXBWHYQMGVRQMTB-FUHWJXTLSA-N
XLogP4.79
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.60
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,6S)-1-(1-hydroxycyclobutanecarbonyl)-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-(1-hydroxycyclobutanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 162668762) is 4-[8-amino-3-[(3R,6S)-1-(1-hydroxycyclobutanecarbonyl)-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-(1-hydroxycyclobutanecarbonyl)-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-(1-hydroxycyclobutanecarbonyl)-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)C1(O)CCC1.
What is the InChIKey of 4-[8-amino-3-[(3R,6S)-1-(1-hydroxycyclobutanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XBWHYQMGVRQMTB-FUHWJXTLSA-N. The full InChI is InChI=1S/C30H29F4N7O3/c1-16-3-4-18(15-41(16)28(43)29(44)8-2-9-29)26-39-23(24-25(35)37-11-12-40(24)26)20-6-5-17(13-21(20)31)27(42)38-22-14-19(7-10-36-22)30(32,33)34/h5-7,10-14,16,18,44H,2-4,8-9,15H2,1H3,(H2,35,37)(H,36,38,42)/t16-,18+/m0/s1.
What are the key properties of 4-[8-amino-3-[(3R,6S)-1-(1-hydroxycyclobutanecarbonyl)-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-(1-hydroxycyclobutanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 611.60 g/mol, XLogP of 4.79, 5 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,6S)-1-(1-hydroxycyclobutanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 162668762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).