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

C28H28F2N6O5 — CID 129256322

IUPACtrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)c2)cn1
InChIInChI=1S/C28H28F2N6O5/c1-35-13-18(12-33-35)20-10-21(20)26(39)34-19-4-6-32-22(9-19)16-2-3-24(17(8-16)11-31)41-25-5-7-36(15-28(25,29)30)27(40)23(38)14-37/h2-4,6,8-9,12-13,20-21,23,25,37-38H,5,7,10,14-15H2,1H3,(H,32,34,39)/t20-,21+,23-,25-/m0/s1
InChIKeyRBBPNKLRUSMHDJ-UPPNCUKMSA-N
MW566.57 g/mol
LogP2.06
Rot. Bonds8

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

trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 129256322) has the molecular formula C28H28F2N6O5 and a molecular weight of 566.57 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID129256322
Molecular FormulaC28H28F2N6O5
Molecular Weight566.57 g/mol
Exact Mass566.21
IUPAC Nametrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)c2)cn1
InChIInChI=1S/C28H28F2N6O5/c1-35-13-18(12-33-35)20-10-21(20)26(39)34-19-4-6-32-22(9-19)16-2-3-24(17(8-16)11-31)41-25-5-7-36(15-28(25,29)30)27(40)23(38)14-37/h2-4,6,8-9,12-13,20-21,23,25,37-38H,5,7,10,14-15H2,1H3,(H,32,34,39)/t20-,21+,23-,25-/m0/s1
InChIKeyRBBPNKLRUSMHDJ-UPPNCUKMSA-N
XLogP2.06
TPSA153.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-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-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 129256322) is trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@H]2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)c2)cn1.
What is the InChIKey of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is RBBPNKLRUSMHDJ-UPPNCUKMSA-N. The full InChI is InChI=1S/C28H28F2N6O5/c1-35-13-18(12-33-35)20-10-21(20)26(39)34-19-4-6-32-22(9-19)16-2-3-24(17(8-16)11-31)41-25-5-7-36(15-28(25,29)30)27(40)23(38)14-37/h2-4,6,8-9,12-13,20-21,23,25,37-38H,5,7,10,14-15H2,1H3,(H,32,34,39)/t20-,21+,23-,25-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 566.57 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129256322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).