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

C39H44ClFN10O3 — CID 178116742

IUPAC1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6F)CC5)C(C)(C)C4)cc3)c2[nH]1
InChIInChI=1S/C39H44ClFN10O3/c1-24-29(22-47(4)46-24)36-44-34-35(30(40)20-42-37(34)45-36)54-28-8-5-26(6-9-28)49-17-18-50(39(2,3)23-49)21-25-11-14-48(15-12-25)32-10-7-27(19-31(32)41)51-16-13-33(52)43-38(51)53/h5-10,19-20,22,25H,11-18,21,23H2,1-4H3,(H,42,44,45)(H,43,52,53)
InChIKeySZAHJSPVUCMPKX-UHFFFAOYSA-N
MW755.30 g/mol
LogP6.52
Rot. Bonds8

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

1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione (PubChem CID 178116742) has the molecular formula C39H44ClFN10O3 and a molecular weight of 755.30 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione
PubChem CID178116742
Molecular FormulaC39H44ClFN10O3
Molecular Weight755.30 g/mol
Exact Mass754.33
IUPAC Name1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6F)CC5)C(C)(C)C4)cc3)c2[nH]1
InChIInChI=1S/C39H44ClFN10O3/c1-24-29(22-47(4)46-24)36-44-34-35(30(40)20-42-37(34)45-36)54-28-8-5-26(6-9-28)49-17-18-50(39(2,3)23-49)21-25-11-14-48(15-12-25)32-10-7-27(19-31(32)41)51-16-13-33(52)43-38(51)53/h5-10,19-20,22,25H,11-18,21,23H2,1-4H3,(H,42,44,45)(H,43,52,53)
InChIKeySZAHJSPVUCMPKX-UHFFFAOYSA-N
XLogP6.52
TPSA127.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.30
LogP ≤ 56.52
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-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione (CID 178116742) is 1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(N4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6F)CC5)C(C)(C)C4)cc3)c2[nH]1.
What is the InChIKey of 1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione?
The InChIKey is SZAHJSPVUCMPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClFN10O3/c1-24-29(22-47(4)46-24)36-44-34-35(30(40)20-42-37(34)45-36)54-28-8-5-26(6-9-28)49-17-18-50(39(2,3)23-49)21-25-11-14-48(15-12-25)32-10-7-27(19-31(32)41)51-16-13-33(52)43-38(51)53/h5-10,19-20,22,25H,11-18,21,23H2,1-4H3,(H,42,44,45)(H,43,52,53).
What are the key properties of 1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione?
1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione has a molecular weight of 755.30 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178116742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).