1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine

C34H34F3N5 — CID 134448566

IUPAC1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine
SMILESC=C(c1cc2cc(C3CCN(C(C)C)CC3)c(F)cc2[nH]1)c1cnn(-c2ccc(Cc3cccc(F)c3F)cc2)c1N
InChIInChI=1S/C34H34F3N5/c1-20(2)41-13-11-23(12-14-41)27-16-25-17-31(40-32(25)18-30(27)36)21(3)28-19-39-42(34(28)38)26-9-7-22(8-10-26)15-24-5-4-6-29(35)33(24)37/h4-10,16-20,23,40H,3,11-15,38H2,1-2H3
InChIKeyZDDSVBFLXZLEBB-UHFFFAOYSA-N
MW569.68 g/mol
LogP7.59
Rot. Bonds7

About 1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine

1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine (PubChem CID 134448566) has the molecular formula C34H34F3N5 and a molecular weight of 569.68 g/mol. Its IUPAC name is 1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine
PubChem CID134448566
Molecular FormulaC34H34F3N5
Molecular Weight569.68 g/mol
Exact Mass569.28
IUPAC Name1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine
SMILESC=C(c1cc2cc(C3CCN(C(C)C)CC3)c(F)cc2[nH]1)c1cnn(-c2ccc(Cc3cccc(F)c3F)cc2)c1N
InChIInChI=1S/C34H34F3N5/c1-20(2)41-13-11-23(12-14-41)27-16-25-17-31(40-32(25)18-30(27)36)21(3)28-19-39-42(34(28)38)26-9-7-22(8-10-26)15-24-5-4-6-29(35)33(24)37/h4-10,16-20,23,40H,3,11-15,38H2,1-2H3
InChIKeyZDDSVBFLXZLEBB-UHFFFAOYSA-N
XLogP7.59
TPSA62.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine?
The IUPAC name of 1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine (CID 134448566) is 1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine.
What is the SMILES notation for 1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine?
The canonical SMILES for 1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine is C=C(c1cc2cc(C3CCN(C(C)C)CC3)c(F)cc2[nH]1)c1cnn(-c2ccc(Cc3cccc(F)c3F)cc2)c1N.
What is the InChIKey of 1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine?
The InChIKey is ZDDSVBFLXZLEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5/c1-20(2)41-13-11-23(12-14-41)27-16-25-17-31(40-32(25)18-30(27)36)21(3)28-19-39-42(34(28)38)26-9-7-22(8-10-26)15-24-5-4-6-29(35)33(24)37/h4-10,16-20,23,40H,3,11-15,38H2,1-2H3.
What are the key properties of 1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine?
1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine has a molecular weight of 569.68 g/mol, XLogP of 7.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-difluorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-indol-2-yl]ethenyl]pyrazol-5-amine is sourced from PubChem (CID 134448566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).