N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

C25H23FN6O4 — CID 129250845

IUPACN-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1ncc(C(=O)[C@@]2(Oc3ccc(-c4cc(NC(=O)C5CC5)ncn4)cc3C#N)CCNC[C@H]2F)o1
InChIInChI=1S/C25H23FN6O4/c1-14-29-11-20(35-14)23(33)25(6-7-28-12-21(25)26)36-19-5-4-16(8-17(19)10-27)18-9-22(31-13-30-18)32-24(34)15-2-3-15/h4-5,8-9,11,13,15,21,28H,2-3,6-7,12H2,1H3,(H,30,31,32,34)/t21-,25-/m1/s1
InChIKeyJMBAECFCTLOIRK-PXDATVDWSA-N
MW490.50 g/mol
LogP2.99
Rot. Bonds7

About N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129250845) has the molecular formula C25H23FN6O4 and a molecular weight of 490.50 g/mol. Its IUPAC name is N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129250845
Molecular FormulaC25H23FN6O4
Molecular Weight490.50 g/mol
Exact Mass490.18
IUPAC NameN-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1ncc(C(=O)[C@@]2(Oc3ccc(-c4cc(NC(=O)C5CC5)ncn4)cc3C#N)CCNC[C@H]2F)o1
InChIInChI=1S/C25H23FN6O4/c1-14-29-11-20(35-14)23(33)25(6-7-28-12-21(25)26)36-19-5-4-16(8-17(19)10-27)18-9-22(31-13-30-18)32-24(34)15-2-3-15/h4-5,8-9,11,13,15,21,28H,2-3,6-7,12H2,1H3,(H,30,31,32,34)/t21-,25-/m1/s1
InChIKeyJMBAECFCTLOIRK-PXDATVDWSA-N
XLogP2.99
TPSA143.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-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)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129250845) is N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1ncc(C(=O)[C@@]2(Oc3ccc(-c4cc(NC(=O)C5CC5)ncn4)cc3C#N)CCNC[C@H]2F)o1.
What is the InChIKey of N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is JMBAECFCTLOIRK-PXDATVDWSA-N. The full InChI is InChI=1S/C25H23FN6O4/c1-14-29-11-20(35-14)23(33)25(6-7-28-12-21(25)26)36-19-5-4-16(8-17(19)10-27)18-9-22(31-13-30-18)32-24(34)15-2-3-15/h4-5,8-9,11,13,15,21,28H,2-3,6-7,12H2,1H3,(H,30,31,32,34)/t21-,25-/m1/s1.
What are the key properties of N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 490.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-cyano-4-[(3R,4S)-3-fluoro-4-(2-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129250845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).