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

C27H29N5O — CID 162647619

IUPAC2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C27H29N5O/c1-15(2)22-8-18(7-20-14-32(27(33)25(20)22)16(3)17-5-6-17)19-9-23-24(12-29-26(23)28-10-19)21-11-30-31(4)13-21/h7-13,15-17H,5-6,14H2,1-4H3,(H,28,29)/t16-/m0/s1
InChIKeyYOQYVRQLBSQSEB-INIZCTEOSA-N
MW439.56 g/mol
LogP5.51
Rot. Bonds5

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

2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one (PubChem CID 162647619) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one
PubChem CID162647619
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C27H29N5O/c1-15(2)22-8-18(7-20-14-32(27(33)25(20)22)16(3)17-5-6-17)19-9-23-24(12-29-26(23)28-10-19)21-11-30-31(4)13-21/h7-13,15-17H,5-6,14H2,1-4H3,(H,28,29)/t16-/m0/s1
InChIKeyYOQYVRQLBSQSEB-INIZCTEOSA-N
XLogP5.51
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one (CID 162647619) is 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one is CC(C)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one?
The InChIKey is YOQYVRQLBSQSEB-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29N5O/c1-15(2)22-8-18(7-20-14-32(27(33)25(20)22)16(3)17-5-6-17)19-9-23-24(12-29-26(23)28-10-19)21-11-30-31(4)13-21/h7-13,15-17H,5-6,14H2,1-4H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one has a molecular weight of 439.56 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 162647619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).