4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine

C35H39FN6O3S — CID 170065929

IUPAC4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine
SMILESCCc1cc(-c2cnc3c(c2)c(-c2cnn(C4CCN(CC)CC4)c2)cn3S(=O)(=O)c2ccccc2)cc(F)c1N1CCOCC1
InChIInChI=1S/C35H39FN6O3S/c1-3-25-18-26(20-33(36)34(25)40-14-16-45-17-15-40)27-19-31-32(28-22-38-41(23-28)29-10-12-39(4-2)13-11-29)24-42(35(31)37-21-27)46(43,44)30-8-6-5-7-9-30/h5-9,18-24,29H,3-4,10-17H2,1-2H3
InChIKeyNXPLTJFLKPJDTM-UHFFFAOYSA-N
MW642.80 g/mol
LogP6.00
Rot. Bonds8

About 4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine

4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine (PubChem CID 170065929) has the molecular formula C35H39FN6O3S and a molecular weight of 642.80 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine
PubChem CID170065929
Molecular FormulaC35H39FN6O3S
Molecular Weight642.80 g/mol
Exact Mass642.28
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine
SMILESCCc1cc(-c2cnc3c(c2)c(-c2cnn(C4CCN(CC)CC4)c2)cn3S(=O)(=O)c2ccccc2)cc(F)c1N1CCOCC1
InChIInChI=1S/C35H39FN6O3S/c1-3-25-18-26(20-33(36)34(25)40-14-16-45-17-15-40)27-19-31-32(28-22-38-41(23-28)29-10-12-39(4-2)13-11-29)24-42(35(31)37-21-27)46(43,44)30-8-6-5-7-9-30/h5-9,18-24,29H,3-4,10-17H2,1-2H3
InChIKeyNXPLTJFLKPJDTM-UHFFFAOYSA-N
XLogP6.00
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine (CID 170065929) is 4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine is CCc1cc(-c2cnc3c(c2)c(-c2cnn(C4CCN(CC)CC4)c2)cn3S(=O)(=O)c2ccccc2)cc(F)c1N1CCOCC1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine?
The InChIKey is NXPLTJFLKPJDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O3S/c1-3-25-18-26(20-33(36)34(25)40-14-16-45-17-15-40)27-19-31-32(28-22-38-41(23-28)29-10-12-39(4-2)13-11-29)24-42(35(31)37-21-27)46(43,44)30-8-6-5-7-9-30/h5-9,18-24,29H,3-4,10-17H2,1-2H3.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine?
4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine has a molecular weight of 642.80 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-ethyl-6-fluorophenyl]morpholine is sourced from PubChem (CID 170065929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).