trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C27H27F2N7O5 — CID 129244062

IUPACtrans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)ncn2)cn1
InChIInChI=1S/C27H27F2N7O5/c1-35-11-17(10-33-35)18-7-19(18)25(39)34-24-8-20(31-14-32-24)15-2-3-22(16(6-15)9-30)41-23-4-5-36(13-27(23,28)29)26(40)21(38)12-37/h2-3,6,8,10-11,14,18-19,21,23,37-38H,4-5,7,12-13H2,1H3,(H,31,32,34,39)/t18-,19+,21-,23-/m0/s1
InChIKeyGQTAQTJJGVOEMN-QRICJDHISA-N
MW567.55 g/mol
LogP1.46
Rot. Bonds8

About trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 129244062) has the molecular formula C27H27F2N7O5 and a molecular weight of 567.55 g/mol. Its IUPAC name is trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID129244062
Molecular FormulaC27H27F2N7O5
Molecular Weight567.55 g/mol
Exact Mass567.20
IUPAC Nametrans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)ncn2)cn1
InChIInChI=1S/C27H27F2N7O5/c1-35-11-17(10-33-35)18-7-19(18)25(39)34-24-8-20(31-14-32-24)15-2-3-22(16(6-15)9-30)41-23-4-5-36(13-27(23,28)29)26(40)21(38)12-37/h2-3,6,8,10-11,14,18-19,21,23,37-38H,4-5,7,12-13H2,1H3,(H,31,32,34,39)/t18-,19+,21-,23-/m0/s1
InChIKeyGQTAQTJJGVOEMN-QRICJDHISA-N
XLogP1.46
TPSA166.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 129244062) is trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)ncn2)cn1.
What is the InChIKey of trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is GQTAQTJJGVOEMN-QRICJDHISA-N. The full InChI is InChI=1S/C27H27F2N7O5/c1-35-11-17(10-33-35)18-7-19(18)25(39)34-24-8-20(31-14-32-24)15-2-3-22(16(6-15)9-30)41-23-4-5-36(13-27(23,28)29)26(40)21(38)12-37/h2-3,6,8,10-11,14,18-19,21,23,37-38H,4-5,7,12-13H2,1H3,(H,31,32,34,39)/t18-,19+,21-,23-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 567.55 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[6-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129244062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).