[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C23H26F3N5O2 — CID 58485916

IUPAC[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCC[C@H](CO)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3F)c12
InChIInChI=1S/C23H26F3N5O2/c1-2-14(11-32)31-22-18-17(10-27-21(18)28-12-29-22)19(33)16-4-3-15(30-20(16)24)9-13-5-7-23(25,26)8-6-13/h3-4,10,12-14,32H,2,5-9,11H2,1H3,(H2,27,28,29,31)/t14-/m1/s1
InChIKeyHOYMTWKZCCGVNR-CQSZACIVSA-N
MW461.49 g/mol
LogP4.27
Rot. Bonds8

About [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485916) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485916
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCC[C@H](CO)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3F)c12
InChIInChI=1S/C23H26F3N5O2/c1-2-14(11-32)31-22-18-17(10-27-21(18)28-12-29-22)19(33)16-4-3-15(30-20(16)24)9-13-5-7-23(25,26)8-6-13/h3-4,10,12-14,32H,2,5-9,11H2,1H3,(H2,27,28,29,31)/t14-/m1/s1
InChIKeyHOYMTWKZCCGVNR-CQSZACIVSA-N
XLogP4.27
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485916) is [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CC[C@H](CO)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3F)c12.
What is the InChIKey of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is HOYMTWKZCCGVNR-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-2-14(11-32)31-22-18-17(10-27-21(18)28-12-29-22)19(33)16-4-3-15(30-20(16)24)9-13-5-7-23(25,26)8-6-13/h3-4,10,12-14,32H,2,5-9,11H2,1H3,(H2,27,28,29,31)/t14-/m1/s1.
What are the key properties of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 461.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).