6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide

C40H40F2N8O2 — CID 154968203

IUPAC6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide
SMILESCC1(c2ccc(-n3cc4c(F)ccc(C(=O)Nc5cc(F)c(C(N)=O)c6nn(-c7ccc([C@]8(C)CCCNC8)cc7)cc56)c4n3)cc2)CCCNC1
InChIInChI=1S/C40H40F2N8O2/c1-39(15-3-17-44-22-39)24-5-9-26(10-6-24)49-20-29-31(41)14-13-28(35(29)47-49)38(52)46-33-19-32(42)34(37(43)51)36-30(33)21-50(48-36)27-11-7-25(8-12-27)40(2)16-4-18-45-23-40/h5-14,19-21,44-45H,3-4,15-18,22-23H2,1-2H3,(H2,43,51)(H,46,52)/t39?,40-/m1/s1
InChIKeyXZXLOQILKXWQAZ-DHPKCYQYSA-N
MW702.81 g/mol
LogP6.28
Rot. Bonds7

About 6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide

6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide (PubChem CID 154968203) has the molecular formula C40H40F2N8O2 and a molecular weight of 702.81 g/mol. Its IUPAC name is 6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide.

Molecular Properties

Compound Name6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide
PubChem CID154968203
Molecular FormulaC40H40F2N8O2
Molecular Weight702.81 g/mol
Exact Mass702.32
IUPAC Name6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide
SMILESCC1(c2ccc(-n3cc4c(F)ccc(C(=O)Nc5cc(F)c(C(N)=O)c6nn(-c7ccc([C@]8(C)CCCNC8)cc7)cc56)c4n3)cc2)CCCNC1
InChIInChI=1S/C40H40F2N8O2/c1-39(15-3-17-44-22-39)24-5-9-26(10-6-24)49-20-29-31(41)14-13-28(35(29)47-49)38(52)46-33-19-32(42)34(37(43)51)36-30(33)21-50(48-36)27-11-7-25(8-12-27)40(2)16-4-18-45-23-40/h5-14,19-21,44-45H,3-4,15-18,22-23H2,1-2H3,(H2,43,51)(H,46,52)/t39?,40-/m1/s1
InChIKeyXZXLOQILKXWQAZ-DHPKCYQYSA-N
XLogP6.28
TPSA131.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide?
The IUPAC name of 6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide (CID 154968203) is 6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide.
What is the SMILES notation for 6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide?
The canonical SMILES for 6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide is CC1(c2ccc(-n3cc4c(F)ccc(C(=O)Nc5cc(F)c(C(N)=O)c6nn(-c7ccc([C@]8(C)CCCNC8)cc7)cc56)c4n3)cc2)CCCNC1.
What is the InChIKey of 6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide?
The InChIKey is XZXLOQILKXWQAZ-DHPKCYQYSA-N. The full InChI is InChI=1S/C40H40F2N8O2/c1-39(15-3-17-44-22-39)24-5-9-26(10-6-24)49-20-29-31(41)14-13-28(35(29)47-49)38(52)46-33-19-32(42)34(37(43)51)36-30(33)21-50(48-36)27-11-7-25(8-12-27)40(2)16-4-18-45-23-40/h5-14,19-21,44-45H,3-4,15-18,22-23H2,1-2H3,(H2,43,51)(H,46,52)/t39?,40-/m1/s1.
What are the key properties of 6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide?
6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide has a molecular weight of 702.81 g/mol, XLogP of 6.28, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[[4-fluoro-2-[4-(3-methylpiperidin-3-yl)phenyl]indazole-7-carbonyl]amino]-2-[4-[(3S)-3-methylpiperidin-3-yl]phenyl]indazole-7-carboxamide is sourced from PubChem (CID 154968203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).