[6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C21H20F5N5O — CID 58485953

IUPAC[6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(CC2CCC(F)(F)CC2)nc1)c1c[nH]c2ncnc(NCC(F)(F)F)c12
InChIInChI=1S/C21H20F5N5O/c22-20(23)5-3-12(4-6-20)7-14-2-1-13(8-27-14)17(32)15-9-28-18-16(15)19(31-11-30-18)29-10-21(24,25)26/h1-2,8-9,11-12H,3-7,10H2,(H2,28,29,30,31)
InChIKeyUKIHWNKJCSIBSL-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.93
Rot. Bonds6

About [6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485953) has the molecular formula C21H20F5N5O and a molecular weight of 453.42 g/mol. Its IUPAC name is [6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485953
Molecular FormulaC21H20F5N5O
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name[6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(CC2CCC(F)(F)CC2)nc1)c1c[nH]c2ncnc(NCC(F)(F)F)c12
InChIInChI=1S/C21H20F5N5O/c22-20(23)5-3-12(4-6-20)7-14-2-1-13(8-27-14)17(32)15-9-28-18-16(15)19(31-11-30-18)29-10-21(24,25)26/h1-2,8-9,11-12H,3-7,10H2,(H2,28,29,30,31)
InChIKeyUKIHWNKJCSIBSL-UHFFFAOYSA-N
XLogP4.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485688
[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485745
[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485724
[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
[6-[(6-ethyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485876
[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 67447043
3-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-one
CID 58485807
[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485840
[4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone
CID 123945905
[2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485852
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3-difluorocyclopentane-1-sulfonamide
CID 58316867
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 58316761

Frequently Asked Questions

What is the IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485953) is [6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(CC2CCC(F)(F)CC2)nc1)c1c[nH]c2ncnc(NCC(F)(F)F)c12.
What is the InChIKey of [6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is UKIHWNKJCSIBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N5O/c22-20(23)5-3-12(4-6-20)7-14-2-1-13(8-27-14)17(32)15-9-28-18-16(15)19(31-11-30-18)29-10-21(24,25)26/h1-2,8-9,11-12H,3-7,10H2,(H2,28,29,30,31).
What are the key properties of [6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 453.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).