6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C41H47BrF3N9O — CID 155308251

IUPAC6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCn3cc(-c4cnn5c(N)c(Br)c([C@@H]6CCCNC6)nc45)cn3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C41H47BrF3N9O/c1-24-16-29-28-11-5-6-12-33(28)50-37(29)38(53(24)23-41(2,3)45)34-31(43)17-27(18-32(34)44)55-15-8-4-7-14-52-22-26(20-48-52)30-21-49-54-39(46)35(42)36(51-40(30)54)25-10-9-13-47-19-25/h5-6,11-12,17-18,20-22,24-25,38,47,50H,4,7-10,13-16,19,23,46H2,1-3H3/t24-,25-,38-/m1/s1
InChIKeyYWALZDQSXYBBGT-VFRCCXMQSA-N
MW818.79 g/mol
LogP8.50
Rot. Bonds12

About 6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 155308251) has the molecular formula C41H47BrF3N9O and a molecular weight of 818.79 g/mol. Its IUPAC name is 6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID155308251
Molecular FormulaC41H47BrF3N9O
Molecular Weight818.79 g/mol
Exact Mass817.30
IUPAC Name6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCn3cc(-c4cnn5c(N)c(Br)c([C@@H]6CCCNC6)nc45)cn3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C41H47BrF3N9O/c1-24-16-29-28-11-5-6-12-33(28)50-37(29)38(53(24)23-41(2,3)45)34-31(43)17-27(18-32(34)44)55-15-8-4-7-14-52-22-26(20-48-52)30-21-49-54-39(46)35(42)36(51-40(30)54)25-10-9-13-47-19-25/h5-6,11-12,17-18,20-22,24-25,38,47,50H,4,7-10,13-16,19,23,46H2,1-3H3/t24-,25-,38-/m1/s1
InChIKeyYWALZDQSXYBBGT-VFRCCXMQSA-N
XLogP8.50
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.79
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 155308251) is 6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCn3cc(-c4cnn5c(N)c(Br)c([C@@H]6CCCNC6)nc45)cn3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YWALZDQSXYBBGT-VFRCCXMQSA-N. The full InChI is InChI=1S/C41H47BrF3N9O/c1-24-16-29-28-11-5-6-12-33(28)50-37(29)38(53(24)23-41(2,3)45)34-31(43)17-27(18-32(34)44)55-15-8-4-7-14-52-22-26(20-48-52)30-21-49-54-39(46)35(42)36(51-40(30)54)25-10-9-13-47-19-25/h5-6,11-12,17-18,20-22,24-25,38,47,50H,4,7-10,13-16,19,23,46H2,1-3H3/t24-,25-,38-/m1/s1.
What are the key properties of 6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 818.79 g/mol, XLogP of 8.50, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 155308251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).