4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide

C49H48F2N12O4 — CID 143750694

IUPAC4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
SMILESCOc1ccc2c(c1)CC(=O)N(c1cc(C3CN(c4ccncc4NC(=O)c4cccc(N5CCc6c(F)ccc(F)c6C5)n4)CCN3)cc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2
InChIInChI=1S/C49H48F2N12O4/c1-67-33-6-5-30-27-63(47(64)24-31(30)21-33)46-23-32(22-39(57-46)49(66)59-40-25-53-12-9-43(40)60-18-14-52-15-19-60)42-29-61(20-16-55-42)44-10-13-54-26-41(44)58-48(65)38-3-2-4-45(56-38)62-17-11-34-35(28-62)37(51)8-7-36(34)50/h2-10,12-13,21-23,25-26,42,52,55H,11,14-20,24,27-29H2,1H3,(H,58,65)(H,59,66)
InChIKeyIGGASLGQEVCJGU-UHFFFAOYSA-N
MW907.00 g/mol
LogP5.27
Rot. Bonds10

About 4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide

4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 143750694) has the molecular formula C49H48F2N12O4 and a molecular weight of 907.00 g/mol. Its IUPAC name is 4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
PubChem CID143750694
Molecular FormulaC49H48F2N12O4
Molecular Weight907.00 g/mol
Exact Mass906.39
IUPAC Name4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
SMILESCOc1ccc2c(c1)CC(=O)N(c1cc(C3CN(c4ccncc4NC(=O)c4cccc(N5CCc6c(F)ccc(F)c6C5)n4)CCN3)cc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2
InChIInChI=1S/C49H48F2N12O4/c1-67-33-6-5-30-27-63(47(64)24-31(30)21-33)46-23-32(22-39(57-46)49(66)59-40-25-53-12-9-43(40)60-18-14-52-15-19-60)42-29-61(20-16-55-42)44-10-13-54-26-41(44)58-48(65)38-3-2-4-45(56-38)62-17-11-34-35(28-62)37(51)8-7-36(34)50/h2-10,12-13,21-23,25-26,42,52,55H,11,14-20,24,27-29H2,1H3,(H,58,65)(H,59,66)
InChIKeyIGGASLGQEVCJGU-UHFFFAOYSA-N
XLogP5.27
TPSA173.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.00
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(8-amino-3-((7R,9aS)-2-isonicotinoyl-4-oxooctahydro-1H-pyrido[1,2-a]pyrazin-7-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77107252
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[(4-methoxyphenyl)methyl]pentanediamide
CID 44368341
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
CID 73336034
US9656988, Example 163
CID 118114677
1-Ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
CID 118400035
US9580418, Example 4
CID 118646910
(4-Methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119099018
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 119099039
2-(cyclopropylamino)-3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 127024292
US20230348426, Example 152
CID 169319001
US20230348426, Example 279
CID 169319072
US20230348426, Example 109
CID 169319445

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of 4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide (CID 143750694) is 4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide is COc1ccc2c(c1)CC(=O)N(c1cc(C3CN(c4ccncc4NC(=O)c4cccc(N5CCc6c(F)ccc(F)c6C5)n4)CCN3)cc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.
What is the InChIKey of 4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide?
The InChIKey is IGGASLGQEVCJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48F2N12O4/c1-67-33-6-5-30-27-63(47(64)24-31(30)21-33)46-23-32(22-39(57-46)49(66)59-40-25-53-12-9-43(40)60-18-14-52-15-19-60)42-29-61(20-16-55-42)44-10-13-54-26-41(44)58-48(65)38-3-2-4-45(56-38)62-17-11-34-35(28-62)37(51)8-7-36(34)50/h2-10,12-13,21-23,25-26,42,52,55H,11,14-20,24,27-29H2,1H3,(H,58,65)(H,59,66).
What are the key properties of 4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide?
4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 907.00 g/mol, XLogP of 5.27, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[6-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]-6-(6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 143750694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).