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

C29H30FN5O5 — CID 129256345

IUPACtrans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCN1C=C(C=N1)[C@@H]2C[C@H]2C(=O)NC3=CC=CC(=C3)C4=CC(=C(C=C4)O[C@H]5CCN(C[C@H]5F)C(=O)[C@H](CO)O)C#N
InChIInChI=1S/C29H30FN5O5/c1-34-14-20(13-32-34)22-11-23(22)28(38)33-21-4-2-3-17(10-21)18-5-6-26(19(9-18)12-31)40-27-7-8-35(15-24(27)30)29(39)25(37)16-36/h2-6,9-10,13-14,22-25,27,36-37H,7-8,11,15-16H2,1H3,(H,33,38)/t22-,23+,24+,25-,27-/m0/s1
InChIKeyJPQGXZFUOYNSHF-MNAZRCARSA-N
MW547.60 g/mol
LogP1.40
Rot. Bonds8

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

trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 129256345) has the molecular formula C29H30FN5O5 and a molecular weight of 547.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID129256345
Molecular FormulaC29H30FN5O5
Molecular Weight547.60 g/mol
Exact Mass547.22
IUPAC Nametrans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCN1C=C(C=N1)[C@@H]2C[C@H]2C(=O)NC3=CC=CC(=C3)C4=CC(=C(C=C4)O[C@H]5CCN(C[C@H]5F)C(=O)[C@H](CO)O)C#N
InChIInChI=1S/C29H30FN5O5/c1-34-14-20(13-32-34)22-11-23(22)28(38)33-21-4-2-3-17(10-21)18-5-6-26(19(9-18)12-31)40-27-7-8-35(15-24(27)30)29(39)25(37)16-36/h2-6,9-10,13-14,22-25,27,36-37H,7-8,11,15-16H2,1H3,(H,33,38)/t22-,23+,24+,25-,27-/m0/s1
InChIKeyJPQGXZFUOYNSHF-MNAZRCARSA-N
XLogP1.40
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity962

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 51.40
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-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 129256345) is trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CN1C=C(C=N1)[C@@H]2C[C@H]2C(=O)NC3=CC=CC(=C3)C4=CC(=C(C=C4)O[C@H]5CCN(C[C@H]5F)C(=O)[C@H](CO)O)C#N.
What is the InChIKey of trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is JPQGXZFUOYNSHF-MNAZRCARSA-N. The full InChI is InChI=1S/C29H30FN5O5/c1-34-14-20(13-32-34)22-11-23(22)28(38)33-21-4-2-3-17(10-21)18-5-6-26(19(9-18)12-31)40-27-7-8-35(15-24(27)30)29(39)25(37)16-36/h2-6,9-10,13-14,22-25,27,36-37H,7-8,11,15-16H2,1H3,(H,33,38)/t22-,23+,24+,25-,27-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 1.40, 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-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129256345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).