4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide

C26H28FN5O2 — CID 134312613

IUPAC4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCN1CCc2c(Cc3ccc(-c4ccc(F)nc4)nc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21
InChIInChI=1S/C26H28FN5O2/c1-32-11-10-19-18(12-16-6-8-20(28-14-16)17-7-9-24(27)29-15-17)13-22(30-25(19)32)26(34)31-21-4-2-3-5-23(21)33/h6-9,13-15,21,23,33H,2-5,10-12H2,1H3,(H,31,34)/t21-,23-/m0/s1
InChIKeyPTCPWOIUPBJSCY-GMAHTHKFSA-N
MW461.54 g/mol
LogP3.29
Rot. Bonds5

About 4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide

4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 134312613) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID134312613
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCN1CCc2c(Cc3ccc(-c4ccc(F)nc4)nc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21
InChIInChI=1S/C26H28FN5O2/c1-32-11-10-19-18(12-16-6-8-20(28-14-16)17-7-9-24(27)29-15-17)13-22(30-25(19)32)26(34)31-21-4-2-3-5-23(21)33/h6-9,13-15,21,23,33H,2-5,10-12H2,1H3,(H,31,34)/t21-,23-/m0/s1
InChIKeyPTCPWOIUPBJSCY-GMAHTHKFSA-N
XLogP3.29
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide (CID 134312613) is 4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide is CN1CCc2c(Cc3ccc(-c4ccc(F)nc4)nc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21.
What is the InChIKey of 4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is PTCPWOIUPBJSCY-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-32-11-10-19-18(12-16-6-8-20(28-14-16)17-7-9-24(27)29-15-17)13-22(30-25(19)32)26(34)31-21-4-2-3-5-23(21)33/h6-9,13-15,21,23,33H,2-5,10-12H2,1H3,(H,31,34)/t21-,23-/m0/s1.
What are the key properties of 4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide?
4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 134312613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).