N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide

C44H50F2N10O2 — CID 91069336

IUPACN-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide
SMILESCC(CC(=O)Nc1n[nH]c(-c2cnc3cc(C4CCCN(CC(C)CC(=O)Nc5n[nH]c(-c6ccc7ncccc7c6)c5F)C4)ccc3c2)c1F)CN1CCCCC1
InChIInChI=1S/C44H50F2N10O2/c1-27(24-55-15-4-3-5-16-55)18-37(57)50-44-40(46)42(52-54-44)34-21-31-11-10-29(22-36(31)48-23-34)33-9-7-17-56(26-33)25-28(2)19-38(58)49-43-39(45)41(51-53-43)32-12-13-35-30(20-32)8-6-14-47-35/h6,8,10-14,20-23,27-28,33H,3-5,7,9,15-19,24-26H2,1-2H3,(H2,49,51,53,58)(H2,50,52,54,57)
InChIKeyGPUZXRQWJVMXKT-UHFFFAOYSA-N
MW788.95 g/mol
LogP8.14
Rot. Bonds13

About N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide

N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide (PubChem CID 91069336) has the molecular formula C44H50F2N10O2 and a molecular weight of 788.95 g/mol. Its IUPAC name is N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide
PubChem CID91069336
Molecular FormulaC44H50F2N10O2
Molecular Weight788.95 g/mol
Exact Mass788.41
IUPAC NameN-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide
SMILESCC(CC(=O)Nc1n[nH]c(-c2cnc3cc(C4CCCN(CC(C)CC(=O)Nc5n[nH]c(-c6ccc7ncccc7c6)c5F)C4)ccc3c2)c1F)CN1CCCCC1
InChIInChI=1S/C44H50F2N10O2/c1-27(24-55-15-4-3-5-16-55)18-37(57)50-44-40(46)42(52-54-44)34-21-31-11-10-29(22-36(31)48-23-34)33-9-7-17-56(26-33)25-28(2)19-38(58)49-43-39(45)41(51-53-43)32-12-13-35-30(20-32)8-6-14-47-35/h6,8,10-14,20-23,27-28,33H,3-5,7,9,15-19,24-26H2,1-2H3,(H2,49,51,53,58)(H2,50,52,54,57)
InChIKeyGPUZXRQWJVMXKT-UHFFFAOYSA-N
XLogP8.14
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide with MolForge

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Related Compounds

N-[6-(1H-indol-5-yl)-1H-indazol-3-yl]cyclopropanecarboxamide
CID 6539595
N-[6-(quinolin-6-yl)-1H-indazol-3-yl]cyclopropanecarboxamide
CID 6539596
2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-(6-pyridin-3-yl-1H-indazol-3-yl)acetamide
CID 164608820
2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-(6-pyridin-3-yl-1H-indazol-3-yl)acetamide
CID 164616994
2-(1-benzylpiperidin-4-yl)-N-(6-pyridin-3-yl-1H-indazol-3-yl)acetamide
CID 164619829
US11649255, Example 477
CID 164520284
US11649255, Example 466
CID 164520370
US11649255, Example 585
CID 164520392
US11649255, Example 532
CID 164520405
US11649255, Example 591
CID 164718036
US11649255, Example 481
CID 164718076
US11649255, Example 462
CID 164718137

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide?
The IUPAC name of N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide (CID 91069336) is N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide.
What is the SMILES notation for N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide?
The canonical SMILES for N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide is CC(CC(=O)Nc1n[nH]c(-c2cnc3cc(C4CCCN(CC(C)CC(=O)Nc5n[nH]c(-c6ccc7ncccc7c6)c5F)C4)ccc3c2)c1F)CN1CCCCC1.
What is the InChIKey of N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide?
The InChIKey is GPUZXRQWJVMXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F2N10O2/c1-27(24-55-15-4-3-5-16-55)18-37(57)50-44-40(46)42(52-54-44)34-21-31-11-10-29(22-36(31)48-23-34)33-9-7-17-56(26-33)25-28(2)19-38(58)49-43-39(45)41(51-53-43)32-12-13-35-30(20-32)8-6-14-47-35/h6,8,10-14,20-23,27-28,33H,3-5,7,9,15-19,24-26H2,1-2H3,(H2,49,51,53,58)(H2,50,52,54,57).
What are the key properties of N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide?
N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide has a molecular weight of 788.95 g/mol, XLogP of 8.14, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 91069336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).