N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide

C25H27F4N5O4 — CID 73438358

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(C(CO)CO)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C25H27F4N5O4/c1-34-24(21-5-3-18(30)17(29)11-38-21)20(8-31-34)33-25(37)19-4-2-14(26)23(32-19)22-15(27)6-12(7-16(22)28)13(9-35)10-36/h2,4,6-8,13,17-18,21,35-36H,3,5,9-11,30H2,1H3,(H,33,37)/t17-,18-,21+/m1/s1
InChIKeyMAHKKJLHTXYRKM-OPYAIIAOSA-N
MW537.51 g/mol
LogP2.74
Rot. Bonds7

About N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 73438358) has the molecular formula C25H27F4N5O4 and a molecular weight of 537.51 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID73438358
Molecular FormulaC25H27F4N5O4
Molecular Weight537.51 g/mol
Exact Mass537.20
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(C(CO)CO)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C25H27F4N5O4/c1-34-24(21-5-3-18(30)17(29)11-38-21)20(8-31-34)33-25(37)19-4-2-14(26)23(32-19)22-15(27)6-12(7-16(22)28)13(9-35)10-36/h2,4,6-8,13,17-18,21,35-36H,3,5,9-11,30H2,1H3,(H,33,37)/t17-,18-,21+/m1/s1
InChIKeyMAHKKJLHTXYRKM-OPYAIIAOSA-N
XLogP2.74
TPSA135.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (CID 73438358) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(C(CO)CO)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is MAHKKJLHTXYRKM-OPYAIIAOSA-N. The full InChI is InChI=1S/C25H27F4N5O4/c1-34-24(21-5-3-18(30)17(29)11-38-21)20(8-31-34)33-25(37)19-4-2-14(26)23(32-19)22-15(27)6-12(7-16(22)28)13(9-35)10-36/h2,4,6-8,13,17-18,21,35-36H,3,5,9-11,30H2,1H3,(H,33,37)/t17-,18-,21+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 537.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-(1,3-dihydroxypropan-2-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 73438358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).