2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C33H34F4N8O4 — CID 138561050

IUPAC2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CC5(F)F)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H34F4N8O4/c1-47-29-25(44-12-10-43(11-13-44)22-17-48-18-22)3-5-28(41-29)42-31-39-8-6-24(40-31)20-2-4-26(21(14-20)16-38)49-27-7-9-45(19-33(27,36)37)30(46)23-15-32(23,34)35/h2-6,8,14,22-23,27H,7,9-13,15,17-19H2,1H3,(H,39,40,41,42)/t23-,27?/m0/s1
InChIKeyUABRDEFLJWCOFR-DCCUJTHKSA-N
MW682.68 g/mol
LogP3.95
Rot. Bonds9

About 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561050) has the molecular formula C33H34F4N8O4 and a molecular weight of 682.68 g/mol. Its IUPAC name is 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID138561050
Molecular FormulaC33H34F4N8O4
Molecular Weight682.68 g/mol
Exact Mass682.26
IUPAC Name2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CC5(F)F)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H34F4N8O4/c1-47-29-25(44-12-10-43(11-13-44)22-17-48-18-22)3-5-28(41-29)42-31-39-8-6-24(40-31)20-2-4-26(21(14-20)16-38)49-27-7-9-45(19-33(27,36)37)30(46)23-15-32(23,34)35/h2-6,8,14,22-23,27H,7,9-13,15,17-19H2,1H3,(H,39,40,41,42)/t23-,27?/m0/s1
InChIKeyUABRDEFLJWCOFR-DCCUJTHKSA-N
XLogP3.95
TPSA128.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.68
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138561050) is 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CC5(F)F)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is UABRDEFLJWCOFR-DCCUJTHKSA-N. The full InChI is InChI=1S/C33H34F4N8O4/c1-47-29-25(44-12-10-43(11-13-44)22-17-48-18-22)3-5-28(41-29)42-31-39-8-6-24(40-31)20-2-4-26(21(14-20)16-38)49-27-7-9-45(19-33(27,36)37)30(46)23-15-32(23,34)35/h2-6,8,14,22-23,27H,7,9-13,15,17-19H2,1H3,(H,39,40,41,42)/t23-,27?/m0/s1.
What are the key properties of 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 682.68 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).