7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one

C24H22ClN5O — CID 162652570

IUPAC7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(Cl)c2C1=O
InChIInChI=1S/C24H22ClN5O/c1-13(14-3-4-14)30-12-17-5-15(7-21(25)22(17)24(30)31)16-6-19-20(10-27-23(19)26-8-16)18-9-28-29(2)11-18/h5-11,13-14H,3-4,12H2,1-2H3,(H,26,27)/t13-/m0/s1
InChIKeyUQWVGYJHYKTVES-ZDUSSCGKSA-N
MW431.93 g/mol
LogP5.04
Rot. Bonds4

About 7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one

7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one (PubChem CID 162652570) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one
PubChem CID162652570
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(Cl)c2C1=O
InChIInChI=1S/C24H22ClN5O/c1-13(14-3-4-14)30-12-17-5-15(7-21(25)22(17)24(30)31)16-6-19-20(10-27-23(19)26-8-16)18-9-28-29(2)11-18/h5-11,13-14H,3-4,12H2,1-2H3,(H,26,27)/t13-/m0/s1
InChIKeyUQWVGYJHYKTVES-ZDUSSCGKSA-N
XLogP5.04
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one (CID 162652570) is 7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(Cl)c2C1=O.
What is the InChIKey of 7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one?
The InChIKey is UQWVGYJHYKTVES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-13(14-3-4-14)30-12-17-5-15(7-21(25)22(17)24(30)31)16-6-19-20(10-27-23(19)26-8-16)18-9-28-29(2)11-18/h5-11,13-14H,3-4,12H2,1-2H3,(H,26,27)/t13-/m0/s1.
What are the key properties of 7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one?
7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one has a molecular weight of 431.93 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 162652570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).