1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

C25H27N5O — CID 118676722

IUPAC1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCC1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C25H27N5O/c1-18-13-20(17-30(18)25(31)10-7-19-5-3-2-4-6-19)16-29-12-11-23-24(29)9-8-22(28-23)21-14-26-27-15-21/h2-6,8-9,11-12,14-15,18,20H,7,10,13,16-17H2,1H3,(H,26,27)
InChIKeyQIDAVJCPKPCJMQ-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.30
Rot. Bonds6

About 1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 118676722) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID118676722
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCC1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C25H27N5O/c1-18-13-20(17-30(18)25(31)10-7-19-5-3-2-4-6-19)16-29-12-11-23-24(29)9-8-22(28-23)21-14-26-27-15-21/h2-6,8-9,11-12,14-15,18,20H,7,10,13,16-17H2,1H3,(H,26,27)
InChIKeyQIDAVJCPKPCJMQ-UHFFFAOYSA-N
XLogP4.30
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 118676722) is 1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is CC1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is QIDAVJCPKPCJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-18-13-20(17-30(18)25(31)10-7-19-5-3-2-4-6-19)16-29-12-11-23-24(29)9-8-22(28-23)21-14-26-27-15-21/h2-6,8-9,11-12,14-15,18,20H,7,10,13,16-17H2,1H3,(H,26,27).
What are the key properties of 1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 413.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 118676722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).