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

C27H28FN7O5 — CID 129244478

IUPACtrans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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)C[C@H]4F)c(C#N)c3)ncn2)cn1
InChIInChI=1S/C27H28FN7O5/c1-34-11-17(10-32-34)18-7-19(18)26(38)33-25-8-21(30-14-31-25)15-2-3-23(16(6-15)9-29)40-24-4-5-35(12-20(24)28)27(39)22(37)13-36/h2-3,6,8,10-11,14,18-20,22,24,36-37H,4-5,7,12-13H2,1H3,(H,30,31,33,38)/t18-,19+,20+,22-,24-/m0/s1
InChIKeyPBURGKRDSGBFBM-XTQSJJPXSA-N
MW549.56 g/mol
LogP1.16
Rot. Bonds8

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

trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 129244478) has the molecular formula C27H28FN7O5 and a molecular weight of 549.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID129244478
Molecular FormulaC27H28FN7O5
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Nametrans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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)C[C@H]4F)c(C#N)c3)ncn2)cn1
InChIInChI=1S/C27H28FN7O5/c1-34-11-17(10-32-34)18-7-19(18)26(38)33-25-8-21(30-14-31-25)15-2-3-23(16(6-15)9-29)40-24-4-5-35(12-20(24)28)27(39)22(37)13-36/h2-3,6,8,10-11,14,18-20,22,24,36-37H,4-5,7,12-13H2,1H3,(H,30,31,33,38)/t18-,19+,20+,22-,24-/m0/s1
InChIKeyPBURGKRDSGBFBM-XTQSJJPXSA-N
XLogP1.16
TPSA166.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 129244478) is trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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)C[C@H]4F)c(C#N)c3)ncn2)cn1.
What is the InChIKey of trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is PBURGKRDSGBFBM-XTQSJJPXSA-N. The full InChI is InChI=1S/C27H28FN7O5/c1-34-11-17(10-32-34)18-7-19(18)26(38)33-25-8-21(30-14-31-25)15-2-3-23(16(6-15)9-29)40-24-4-5-35(12-20(24)28)27(39)22(37)13-36/h2-3,6,8,10-11,14,18-20,22,24,36-37H,4-5,7,12-13H2,1H3,(H,30,31,33,38)/t18-,19+,20+,22-,24-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 549.56 g/mol, XLogP of 1.16, 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-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129244478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).