2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile

C24H23F2N7O5 — CID 118979102

IUPAC2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)n2)ccn1
InChIInChI=1S/C24H23F2N7O5/c1-37-20-9-16(4-6-28-20)31-23-30-13-29-21(32-23)14-2-3-18(15(8-14)10-27)38-19-5-7-33(12-24(19,25)26)22(36)17(35)11-34/h2-4,6,8-9,13,17,19,34-35H,5,7,11-12H2,1H3,(H,28,29,30,31,32)/t17-,19-/m0/s1
InChIKeyIAQRFOBNZQJZEU-HKUYNNGSSA-N
MW527.49 g/mol
LogP1.53
Rot. Bonds8

About 2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile

2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979102) has the molecular formula C24H23F2N7O5 and a molecular weight of 527.49 g/mol. Its IUPAC name is 2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979102
Molecular FormulaC24H23F2N7O5
Molecular Weight527.49 g/mol
Exact Mass527.17
IUPAC Name2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)n2)ccn1
InChIInChI=1S/C24H23F2N7O5/c1-37-20-9-16(4-6-28-20)31-23-30-13-29-21(32-23)14-2-3-18(15(8-14)10-27)38-19-5-7-33(12-24(19,25)26)22(36)17(35)11-34/h2-4,6,8-9,13,17,19,34-35H,5,7,11-12H2,1H3,(H,28,29,30,31,32)/t17-,19-/m0/s1
InChIKeyIAQRFOBNZQJZEU-HKUYNNGSSA-N
XLogP1.53
TPSA166.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979102) is 2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile is COc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)n2)ccn1.
What is the InChIKey of 2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is IAQRFOBNZQJZEU-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H23F2N7O5/c1-37-20-9-16(4-6-28-20)31-23-30-13-29-21(32-23)14-2-3-18(15(8-14)10-27)38-19-5-7-33(12-24(19,25)26)22(36)17(35)11-34/h2-4,6,8-9,13,17,19,34-35H,5,7,11-12H2,1H3,(H,28,29,30,31,32)/t17-,19-/m0/s1.
What are the key properties of 2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 527.49 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[(2-methoxy-4-pyridinyl)amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).