(2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one

C25H26F3N5O2 — CID 58485742

IUPAC(2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one
SMILESO=C(c1ccc(CC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(N[C@@H]3CCCCC3=O)c12
InChIInChI=1S/C25H26F3N5O2/c26-22-16(6-5-15(32-22)11-14-7-9-25(27,28)10-8-14)21(35)17-12-29-23-20(17)24(31-13-30-23)33-18-3-1-2-4-19(18)34/h5-6,12-14,18H,1-4,7-11H2,(H2,29,30,31,33)/t18-/m1/s1
InChIKeyRLMOOTOMPOOGOV-GOSISDBHSA-N
MW485.51 g/mol
LogP5.01
Rot. Bonds6

About (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one

(2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one (PubChem CID 58485742) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one
PubChem CID58485742
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name(2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one
SMILESO=C(c1ccc(CC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(N[C@@H]3CCCCC3=O)c12
InChIInChI=1S/C25H26F3N5O2/c26-22-16(6-5-15(32-22)11-14-7-9-25(27,28)10-8-14)21(35)17-12-29-23-20(17)24(31-13-30-23)33-18-3-1-2-4-19(18)34/h5-6,12-14,18H,1-4,7-11H2,(H2,29,30,31,33)/t18-/m1/s1
InChIKeyRLMOOTOMPOOGOV-GOSISDBHSA-N
XLogP5.01
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one with MolForge

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Related Compounds

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1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
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1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
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1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280235
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
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2-(2-aminopyrimidin-4-yl)-7-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11210036
2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154
2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11557879
N-{4-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-2-Yl}-N'-(2,4-Difluorophenyl)urea
CID 68904737
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CID 74221357

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one?
The IUPAC name of (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one (CID 58485742) is (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one is O=C(c1ccc(CC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(N[C@@H]3CCCCC3=O)c12.
What is the InChIKey of (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one?
The InChIKey is RLMOOTOMPOOGOV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c26-22-16(6-5-15(32-22)11-14-7-9-25(27,28)10-8-14)21(35)17-12-29-23-20(17)24(31-13-30-23)33-18-3-1-2-4-19(18)34/h5-6,12-14,18H,1-4,7-11H2,(H2,29,30,31,33)/t18-/m1/s1.
What are the key properties of (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one?
(2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one has a molecular weight of 485.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one is sourced from PubChem (CID 58485742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).