[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol

C16H16F2N6O — CID 67179498

IUPAC[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol
SMILESNc1nccc(-c2c[nH]c3nccc(N4CC(F)(F)C[C@H]4CO)c23)n1
InChIInChI=1S/C16H16F2N6O/c17-16(18)5-9(7-25)24(8-16)12-2-4-20-14-13(12)10(6-22-14)11-1-3-21-15(19)23-11/h1-4,6,9,25H,5,7-8H2,(H,20,22)(H2,19,21,23)/t9-/m0/s1
InChIKeyHLFZNUWFORNFJT-VIFPVBQESA-N
MW346.34 g/mol
LogP1.81
Rot. Bonds3

About [(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol

[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol (PubChem CID 67179498) has the molecular formula C16H16F2N6O and a molecular weight of 346.34 g/mol. Its IUPAC name is [(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol
PubChem CID67179498
Molecular FormulaC16H16F2N6O
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol
SMILESNc1nccc(-c2c[nH]c3nccc(N4CC(F)(F)C[C@H]4CO)c23)n1
InChIInChI=1S/C16H16F2N6O/c17-16(18)5-9(7-25)24(8-16)12-2-4-20-14-13(12)10(6-22-14)11-1-3-21-15(19)23-11/h1-4,6,9,25H,5,7-8H2,(H,20,22)(H2,19,21,23)/t9-/m0/s1
InChIKeyHLFZNUWFORNFJT-VIFPVBQESA-N
XLogP1.81
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol (CID 67179498) is [(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol is Nc1nccc(-c2c[nH]c3nccc(N4CC(F)(F)C[C@H]4CO)c23)n1.
What is the InChIKey of [(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol?
The InChIKey is HLFZNUWFORNFJT-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16F2N6O/c17-16(18)5-9(7-25)24(8-16)12-2-4-20-14-13(12)10(6-22-14)11-1-3-21-15(19)23-11/h1-4,6,9,25H,5,7-8H2,(H,20,22)(H2,19,21,23)/t9-/m0/s1.
What are the key properties of [(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol?
[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol has a molecular weight of 346.34 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4,4-difluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 67179498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).