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

C29H29F2N5O5 — CID 129256344

IUPACtrans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)c2)cn1
InChIInChI=1S/C29H29F2N5O5/c1-35-14-20(13-33-35)22-11-23(22)27(39)34-21-4-2-3-17(10-21)18-5-6-25(19(9-18)12-32)41-26-7-8-36(16-29(26,30)31)28(40)24(38)15-37/h2-6,9-10,13-14,22-24,26,37-38H,7-8,11,15-16H2,1H3,(H,34,39)/t22-,23+,24-,26-/m0/s1
InChIKeyOXHBLDUJAMDAMY-UHCVVMIDSA-N
MW565.58 g/mol
LogP2.67
Rot. Bonds8

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

trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 129256344) has the molecular formula C29H29F2N5O5 and a molecular weight of 565.58 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID129256344
Molecular FormulaC29H29F2N5O5
Molecular Weight565.58 g/mol
Exact Mass565.21
IUPAC Nametrans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)CC4(F)F)c(C#N)c3)c2)cn1
InChIInChI=1S/C29H29F2N5O5/c1-35-14-20(13-33-35)22-11-23(22)27(39)34-21-4-2-3-17(10-21)18-5-6-25(19(9-18)12-32)41-26-7-8-36(16-29(26,30)31)28(40)24(38)15-37/h2-6,9-10,13-14,22-24,26,37-38H,7-8,11,15-16H2,1H3,(H,34,39)/t22-,23+,24-,26-/m0/s1
InChIKeyOXHBLDUJAMDAMY-UHCVVMIDSA-N
XLogP2.67
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 129256344) is trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-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-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is OXHBLDUJAMDAMY-UHCVVMIDSA-N. The full InChI is InChI=1S/C29H29F2N5O5/c1-35-14-20(13-33-35)22-11-23(22)27(39)34-21-4-2-3-17(10-21)18-5-6-25(19(9-18)12-32)41-26-7-8-36(16-29(26,30)31)28(40)24(38)15-37/h2-6,9-10,13-14,22-24,26,37-38H,7-8,11,15-16H2,1H3,(H,34,39)/t22-,23+,24-,26-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 565.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129256344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).