2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol

C25H29F4N5O4 — CID 134387624

IUPAC2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol
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/C25H29F4N5O4/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/h2,4,6-8,13,17-18,21,25,33,35-37H,3,5,9-11,30H2,1H3/t17-,18-,21+,25?/m1/s1
InChIKeyMWUXPNOROGIJSZ-WXRYTBMRSA-N
MW539.53 g/mol
LogP2.59
Rot. Bonds8

About 2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol

2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol (PubChem CID 134387624) has the molecular formula C25H29F4N5O4 and a molecular weight of 539.53 g/mol. Its IUPAC name is 2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol
PubChem CID134387624
Molecular FormulaC25H29F4N5O4
Molecular Weight539.53 g/mol
Exact Mass539.22
IUPAC Name2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol
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/C25H29F4N5O4/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/h2,4,6-8,13,17-18,21,25,33,35-37H,3,5,9-11,30H2,1H3/t17-,18-,21+,25?/m1/s1
InChIKeyMWUXPNOROGIJSZ-WXRYTBMRSA-N
XLogP2.59
TPSA138.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol?
The IUPAC name of 2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol (CID 134387624) is 2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol?
The canonical SMILES for 2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol 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 2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol?
The InChIKey is MWUXPNOROGIJSZ-WXRYTBMRSA-N. The full InChI is InChI=1S/C25H29F4N5O4/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/h2,4,6-8,13,17-18,21,25,33,35-37H,3,5,9-11,30H2,1H3/t17-,18-,21+,25?/m1/s1.
What are the key properties of 2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol?
2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol has a molecular weight of 539.53 g/mol, XLogP of 2.59, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]propane-1,3-diol is sourced from PubChem (CID 134387624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).