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

C26H28FN5O — CID 118676720

IUPAC1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C26H28FN5O/c1-26(2)13-19(17-32(26)25(33)10-5-18-3-6-21(27)7-4-18)16-31-12-11-23-24(31)9-8-22(30-23)20-14-28-29-15-20/h3-4,6-9,11-12,14-15,19H,5,10,13,16-17H2,1-2H3,(H,28,29)
InChIKeyWLHLQRHKGRKXKZ-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.83
Rot. Bonds6

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

1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 118676720) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID118676720
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C26H28FN5O/c1-26(2)13-19(17-32(26)25(33)10-5-18-3-6-21(27)7-4-18)16-31-12-11-23-24(31)9-8-22(30-23)20-14-28-29-15-20/h3-4,6-9,11-12,14-15,19H,5,10,13,16-17H2,1-2H3,(H,28,29)
InChIKeyWLHLQRHKGRKXKZ-UHFFFAOYSA-N
XLogP4.83
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one (CID 118676720) is 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one is CC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccc(F)cc1.
What is the InChIKey of 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is WLHLQRHKGRKXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-26(2)13-19(17-32(26)25(33)10-5-18-3-6-21(27)7-4-18)16-31-12-11-23-24(31)9-8-22(30-23)20-14-28-29-15-20/h3-4,6-9,11-12,14-15,19H,5,10,13,16-17H2,1-2H3,(H,28,29).
What are the key properties of 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 445.54 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 118676720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).