trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C27H25FN6O4 — CID 129244264

IUPACtrans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ncn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C27H25FN6O4/c28-21-13-34(26(36)14-35)7-5-24(21)38-23-4-3-16(8-18(23)11-29)22-10-25(32-15-31-22)33-27(37)20-9-19(20)17-2-1-6-30-12-17/h1-4,6,8,10,12,15,19-21,24,35H,5,7,9,13-14H2,(H,31,32,33,37)/t19-,20+,21+,24-/m0/s1
InChIKeyYHQDRJUFFRTXJB-BLRYILKCSA-N
MW516.53 g/mol
LogP2.46
Rot. Bonds7

About trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 129244264) has the molecular formula C27H25FN6O4 and a molecular weight of 516.53 g/mol. Its IUPAC name is trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID129244264
Molecular FormulaC27H25FN6O4
Molecular Weight516.53 g/mol
Exact Mass516.19
IUPAC Nametrans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ncn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C27H25FN6O4/c28-21-13-34(26(36)14-35)7-5-24(21)38-23-4-3-16(8-18(23)11-29)22-10-25(32-15-31-22)33-27(37)20-9-19(20)17-2-1-6-30-12-17/h1-4,6,8,10,12,15,19-21,24,35H,5,7,9,13-14H2,(H,31,32,33,37)/t19-,20+,21+,24-/m0/s1
InChIKeyYHQDRJUFFRTXJB-BLRYILKCSA-N
XLogP2.46
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-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)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 129244264) is trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is N#Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ncn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is YHQDRJUFFRTXJB-BLRYILKCSA-N. The full InChI is InChI=1S/C27H25FN6O4/c28-21-13-34(26(36)14-35)7-5-24(21)38-23-4-3-16(8-18(23)11-29)22-10-25(32-15-31-22)33-27(37)20-9-19(20)17-2-1-6-30-12-17/h1-4,6,8,10,12,15,19-21,24,35H,5,7,9,13-14H2,(H,31,32,33,37)/t19-,20+,21+,24-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 129244264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).