1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione

C38H42ClFN10O3 — CID 178116391

IUPAC1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc([C@H]4CN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6F)CC5)CCN4C)cc3)c2[nH]1
InChIInChI=1S/C38H42ClFN10O3/c1-23-28(21-47(3)45-23)36-43-34-35(29(39)19-41-37(34)44-36)53-27-7-4-25(5-8-27)32-22-48(17-16-46(32)2)20-24-10-13-49(14-11-24)31-9-6-26(18-30(31)40)50-15-12-33(51)42-38(50)52/h4-9,18-19,21,24,32H,10-17,20,22H2,1-3H3,(H,41,43,44)(H,42,51,52)/t32-/m1/s1
InChIKeyCTKPWHSWCOKGDW-JGCGQSQUSA-N
MW741.27 g/mol
LogP5.90
Rot. Bonds8

About 1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione

1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione (PubChem CID 178116391) has the molecular formula C38H42ClFN10O3 and a molecular weight of 741.27 g/mol. Its IUPAC name is 1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione
PubChem CID178116391
Molecular FormulaC38H42ClFN10O3
Molecular Weight741.27 g/mol
Exact Mass740.31
IUPAC Name1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc([C@H]4CN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6F)CC5)CCN4C)cc3)c2[nH]1
InChIInChI=1S/C38H42ClFN10O3/c1-23-28(21-47(3)45-23)36-43-34-35(29(39)19-41-37(34)44-36)53-27-7-4-25(5-8-27)32-22-48(17-16-46(32)2)20-24-10-13-49(14-11-24)31-9-6-26(18-30(31)40)50-15-12-33(51)42-38(50)52/h4-9,18-19,21,24,32H,10-17,20,22H2,1-3H3,(H,41,43,44)(H,42,51,52)/t32-/m1/s1
InChIKeyCTKPWHSWCOKGDW-JGCGQSQUSA-N
XLogP5.90
TPSA127.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.27
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

Benzamide, 4-[[6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-phenyl-
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4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-pyridin-4-ylbenzamide
CID 72735063
4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-N-pyridin-3-ylbenzamide
CID 72735064
N-benzyl-4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzamide
CID 72735065
US9914731, Ex. No. 124
CID 145866401
N-[3-[[7-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641504
N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 118641516
N-(3-chloro-4-pyridinyl)-2-[1-[[4-(cyclopropylmethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-4-amine
CID 118960953
N-[(2E,4Z)-6-(4-ethylpiperazin-1-yl)-5-methyl-4-(trifluoromethyl)hexa-2,4-dien-2-yl]-8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 156359617
(3E,5Z)-7-(4-ethylpiperazin-1-yl)-3,6-dimethyl-1-[8-methyl-3-[[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-5-(trifluoromethyl)hepta-3,5-dien-1-one
CID 158663592
3-[[7-Chloro-1-methyl-6-(4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-3-yl)oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one
CID 164558914
N-[3-[7-chloro-1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide
CID 164559059

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione (CID 178116391) is 1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc([C@H]4CN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6F)CC5)CCN4C)cc3)c2[nH]1.
What is the InChIKey of 1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione?
The InChIKey is CTKPWHSWCOKGDW-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H42ClFN10O3/c1-23-28(21-47(3)45-23)36-43-34-35(29(39)19-41-37(34)44-36)53-27-7-4-25(5-8-27)32-22-48(17-16-46(32)2)20-24-10-13-49(14-11-24)31-9-6-26(18-30(31)40)50-15-12-33(51)42-38(50)52/h4-9,18-19,21,24,32H,10-17,20,22H2,1-3H3,(H,41,43,44)(H,42,51,52)/t32-/m1/s1.
What are the key properties of 1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione?
1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione has a molecular weight of 741.27 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(3S)-3-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-4-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178116391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).