N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

C23H24FN5O5 — CID 129250897

IUPACN-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@]1(C(=O)[C@@H](O)CO)CCNC[C@H]1F
InChIInChI=1S/C23H24FN5O5/c24-19-10-26-6-5-23(19,21(32)17(31)11-30)34-18-4-3-14(7-15(18)9-25)16-8-20(28-12-27-16)29-22(33)13-1-2-13/h3-4,7-8,12-13,17,19,26,30-31H,1-2,5-6,10-11H2,(H,27,28,29,33)/t17-,19+,23+/m0/s1
InChIKeyKEWRYHHCCONDKG-GEQKSPFYSA-N
MW469.47 g/mol
LogP0.74
Rot. Bonds8

About N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129250897) has the molecular formula C23H24FN5O5 and a molecular weight of 469.47 g/mol. Its IUPAC name is N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129250897
Molecular FormulaC23H24FN5O5
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC NameN-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@]1(C(=O)[C@@H](O)CO)CCNC[C@H]1F
InChIInChI=1S/C23H24FN5O5/c24-19-10-26-6-5-23(19,21(32)17(31)11-30)34-18-4-3-14(7-15(18)9-25)16-8-20(28-12-27-16)29-22(33)13-1-2-13/h3-4,7-8,12-13,17,19,26,30-31H,1-2,5-6,10-11H2,(H,27,28,29,33)/t17-,19+,23+/m0/s1
InChIKeyKEWRYHHCCONDKG-GEQKSPFYSA-N
XLogP0.74
TPSA157.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129250897) is N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is N#Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@]1(C(=O)[C@@H](O)CO)CCNC[C@H]1F.
What is the InChIKey of N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is KEWRYHHCCONDKG-GEQKSPFYSA-N. The full InChI is InChI=1S/C23H24FN5O5/c24-19-10-26-6-5-23(19,21(32)17(31)11-30)34-18-4-3-14(7-15(18)9-25)16-8-20(28-12-27-16)29-22(33)13-1-2-13/h3-4,7-8,12-13,17,19,26,30-31H,1-2,5-6,10-11H2,(H,27,28,29,33)/t17-,19+,23+/m0/s1.
What are the key properties of N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 469.47 g/mol, XLogP of 0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-cyano-4-[(3R,4S)-4-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129250897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).