1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol

C25H28ClFN4O2 — CID 54673080

IUPAC1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCCc1nn(CC(C)(C)O)cc1-c1cnc2[nH]cc([C@H](C)c3c(OC)ccc(F)c3Cl)c2c1
InChIInChI=1S/C25H28ClFN4O2/c1-6-20-18(12-31(30-20)13-25(3,4)32)15-9-16-17(11-29-24(16)28-10-15)14(2)22-21(33-5)8-7-19(27)23(22)26/h7-12,14,32H,6,13H2,1-5H3,(H,28,29)/t14-/m0/s1
InChIKeyRXIYPHWTCQQRQG-AWEZNQCLSA-N
MW470.98 g/mol
LogP5.71
Rot. Bonds7

About 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 54673080) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID54673080
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCCc1nn(CC(C)(C)O)cc1-c1cnc2[nH]cc([C@H](C)c3c(OC)ccc(F)c3Cl)c2c1
InChIInChI=1S/C25H28ClFN4O2/c1-6-20-18(12-31(30-20)13-25(3,4)32)15-9-16-17(11-29-24(16)28-10-15)14(2)22-21(33-5)8-7-19(27)23(22)26/h7-12,14,32H,6,13H2,1-5H3,(H,28,29)/t14-/m0/s1
InChIKeyRXIYPHWTCQQRQG-AWEZNQCLSA-N
XLogP5.71
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol (CID 54673080) is 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol is CCc1nn(CC(C)(C)O)cc1-c1cnc2[nH]cc([C@H](C)c3c(OC)ccc(F)c3Cl)c2c1.
What is the InChIKey of 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is RXIYPHWTCQQRQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-6-20-18(12-31(30-20)13-25(3,4)32)15-9-16-17(11-29-24(16)28-10-15)14(2)22-21(33-5)8-7-19(27)23(22)26/h7-12,14,32H,6,13H2,1-5H3,(H,28,29)/t14-/m0/s1.
What are the key properties of 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 470.98 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 54673080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).