(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

C20H22F3N7O2 — CID 118878044

IUPAC(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C5COC5)c4)ncc3F)C[C@]12NC(=O)[C@@H]1CC1(F)F
InChIInChI=1S/C20H22F3N7O2/c1-10-14-6-29(9-19(10,14)28-17(31)13-2-20(13,22)23)16-15(21)4-24-18(27-16)26-11-3-25-30(5-11)12-7-32-8-12/h3-5,10,12-14H,2,6-9H2,1H3,(H,28,31)(H,24,26,27)/t10-,13+,14+,19+/m1/s1
InChIKeyANYNIPZJSZWMMO-FSTCNJTKSA-N
MW449.44 g/mol
LogP1.72
Rot. Bonds6

About (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide (PubChem CID 118878044) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
PubChem CID118878044
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C5COC5)c4)ncc3F)C[C@]12NC(=O)[C@@H]1CC1(F)F
InChIInChI=1S/C20H22F3N7O2/c1-10-14-6-29(9-19(10,14)28-17(31)13-2-20(13,22)23)16-15(21)4-24-18(27-16)26-11-3-25-30(5-11)12-7-32-8-12/h3-5,10,12-14H,2,6-9H2,1H3,(H,28,31)(H,24,26,27)/t10-,13+,14+,19+/m1/s1
InChIKeyANYNIPZJSZWMMO-FSTCNJTKSA-N
XLogP1.72
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Brepocitinib
CID 118878093
Jak1/tyk2-IN-1
CID 118878262
N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide
CID 146018275
(1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
CID 146018273
(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
CID 146018274
US9663526, Example 94
CID 118878190
US9663526, Example 95
CID 118878248
((S)-2,2-difluorocyclopropyl)(3-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 135087198
Jak1/tyk2-IN-3
CID 162351826
[(1S)-2,2-difluorocyclopropyl]-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155520341
[(1R)-2,2-difluorocyclopropyl]-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155534972
cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155547916

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide (CID 118878044) is (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide is C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C5COC5)c4)ncc3F)C[C@]12NC(=O)[C@@H]1CC1(F)F.
What is the InChIKey of (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?
The InChIKey is ANYNIPZJSZWMMO-FSTCNJTKSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-10-14-6-29(9-19(10,14)28-17(31)13-2-20(13,22)23)16-15(21)4-24-18(27-16)26-11-3-25-30(5-11)12-7-32-8-12/h3-5,10,12-14H,2,6-9H2,1H3,(H,28,31)(H,24,26,27)/t10-,13+,14+,19+/m1/s1.
What are the key properties of (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?
(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide has a molecular weight of 449.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-[5-fluoro-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118878044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).