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HXWJZMKFBPFKSZ-XMSQKQJNSA-N

C30H30F5N7O2 — CID 121457497

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[3-[(3R,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3N(CCCC3(F)F)C2)n2ccnc(N)c12
InChIInChI=1S/C30H30F5N7O2/c1-2-44-21-14-17(28(43)39-23-15-19(8-10-37-23)30(33,34)35)4-6-20(21)24-25-26(36)38-11-13-42(25)27(40-24)18-5-7-22-29(31,32)9-3-12-41(22)16-18/h4,6,8,10-11,13-15,18,22H,2-3,5,7,9,12,16H2,1H3,(H2,36,38)(H,37,39,43)/t18-,22-/m1/s1
InChIKeyHXWJZMKFBPFKSZ-XMSQKQJNSA-N
MW615.61 g/mol
LogP6.02
Rot. Bonds6

About HXWJZMKFBPFKSZ-XMSQKQJNSA-N

HXWJZMKFBPFKSZ-XMSQKQJNSA-N (PubChem CID 121457497) has the molecular formula C30H30F5N7O2 and a molecular weight of 615.61 g/mol. Its IUPAC name is 4-[3-[(3R,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound NameHXWJZMKFBPFKSZ-XMSQKQJNSA-N
PubChem CID121457497
Molecular FormulaC30H30F5N7O2
Molecular Weight615.61 g/mol
Exact Mass615.24
IUPAC Name4-[3-[(3R,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3N(CCCC3(F)F)C2)n2ccnc(N)c12
InChIInChI=1S/C30H30F5N7O2/c1-2-44-21-14-17(28(43)39-23-15-19(8-10-37-23)30(33,34)35)4-6-20(21)24-25-26(36)38-11-13-42(25)27(40-24)18-5-7-22-29(31,32)9-3-12-41(22)16-18/h4,6,8,10-11,13-15,18,22H,2-3,5,7,9,12,16H2,1H3,(H2,36,38)(H,37,39,43)/t18-,22-/m1/s1
InChIKeyHXWJZMKFBPFKSZ-XMSQKQJNSA-N
XLogP6.02
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.61
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of HXWJZMKFBPFKSZ-XMSQKQJNSA-N?
The IUPAC name of HXWJZMKFBPFKSZ-XMSQKQJNSA-N (CID 121457497) is 4-[3-[(3R,9aR)-9,9-difluoro-1,2,3,4,6,7,8,9a-octahydroquinolizin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for HXWJZMKFBPFKSZ-XMSQKQJNSA-N?
The canonical SMILES for HXWJZMKFBPFKSZ-XMSQKQJNSA-N is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3N(CCCC3(F)F)C2)n2ccnc(N)c12.
What is the InChIKey of HXWJZMKFBPFKSZ-XMSQKQJNSA-N?
The InChIKey is HXWJZMKFBPFKSZ-XMSQKQJNSA-N. The full InChI is InChI=1S/C30H30F5N7O2/c1-2-44-21-14-17(28(43)39-23-15-19(8-10-37-23)30(33,34)35)4-6-20(21)24-25-26(36)38-11-13-42(25)27(40-24)18-5-7-22-29(31,32)9-3-12-41(22)16-18/h4,6,8,10-11,13-15,18,22H,2-3,5,7,9,12,16H2,1H3,(H2,36,38)(H,37,39,43)/t18-,22-/m1/s1.
What are the key properties of HXWJZMKFBPFKSZ-XMSQKQJNSA-N?
HXWJZMKFBPFKSZ-XMSQKQJNSA-N has a molecular weight of 615.61 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for HXWJZMKFBPFKSZ-XMSQKQJNSA-N is sourced from PubChem (CID 121457497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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