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

C39H43ClFN9O3 — CID 178116713

IUPAC(3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(N4CCN(CC5(F)CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)C[C@H]4C)cc3)c2[nH]1
InChIInChI=1S/C39H43ClFN9O3/c1-24-21-48(23-39(41)14-16-49(17-15-39)27-6-4-26(5-7-27)30-12-13-33(51)43-38(30)52)18-19-50(24)28-8-10-29(11-9-28)53-35-32(40)20-42-37-34(35)44-36(45-37)31-22-47(3)46-25(31)2/h4-11,20,22,24,30H,12-19,21,23H2,1-3H3,(H,42,44,45)(H,43,51,52)/t24-,30+/m1/s1
InChIKeyOVZAKPWZUYYPHV-HLADLETHSA-N
MW740.28 g/mol
LogP6.15
Rot. Bonds8

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

(3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 178116713) has the molecular formula C39H43ClFN9O3 and a molecular weight of 740.28 g/mol. Its IUPAC name is (3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID178116713
Molecular FormulaC39H43ClFN9O3
Molecular Weight740.28 g/mol
Exact Mass739.32
IUPAC Name(3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(N4CCN(CC5(F)CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)C[C@H]4C)cc3)c2[nH]1
InChIInChI=1S/C39H43ClFN9O3/c1-24-21-48(23-39(41)14-16-49(17-15-39)27-6-4-26(5-7-27)30-12-13-33(51)43-38(30)52)18-19-50(24)28-8-10-29(11-9-28)53-35-32(40)20-42-37-34(35)44-36(45-37)31-22-47(3)46-25(31)2/h4-11,20,22,24,30H,12-19,21,23H2,1-3H3,(H,42,44,45)(H,43,51,52)/t24-,30+/m1/s1
InChIKeyOVZAKPWZUYYPHV-HLADLETHSA-N
XLogP6.15
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.28
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione (CID 178116713) is (3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(N4CCN(CC5(F)CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)C[C@H]4C)cc3)c2[nH]1.
What is the InChIKey of (3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is OVZAKPWZUYYPHV-HLADLETHSA-N. The full InChI is InChI=1S/C39H43ClFN9O3/c1-24-21-48(23-39(41)14-16-49(17-15-39)27-6-4-26(5-7-27)30-12-13-33(51)43-38(30)52)18-19-50(24)28-8-10-29(11-9-28)53-35-32(40)20-42-37-34(35)44-36(45-37)31-22-47(3)46-25(31)2/h4-11,20,22,24,30H,12-19,21,23H2,1-3H3,(H,42,44,45)(H,43,51,52)/t24-,30+/m1/s1.
What are the key properties of (3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione?
(3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 740.28 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-[[(3R)-4-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-3-methylpiperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).