[2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine

C20H23F2N5O — CID 130414324

IUPAC[2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine
SMILESC=C(c1cc(N2C[C@H](F)[C@@H](F)C2)ncn1)c1cc(OC2(C)CC2)ccc1NN
InChIInChI=1S/C20H23F2N5O/c1-12(14-7-13(3-4-17(14)26-23)28-20(2)5-6-20)18-8-19(25-11-24-18)27-9-15(21)16(22)10-27/h3-4,7-8,11,15-16,26H,1,5-6,9-10,23H2,2H3/t15-,16-/m0/s1
InChIKeyJPLJQRAHUJUONZ-HOTGVXAUSA-N
MW387.43 g/mol
LogP3.25
Rot. Bonds6

About [2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine

[2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine (PubChem CID 130414324) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is [2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine.

Molecular Properties

Compound Name[2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine
PubChem CID130414324
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name[2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine
SMILESC=C(c1cc(N2C[C@H](F)[C@@H](F)C2)ncn1)c1cc(OC2(C)CC2)ccc1NN
InChIInChI=1S/C20H23F2N5O/c1-12(14-7-13(3-4-17(14)26-23)28-20(2)5-6-20)18-8-19(25-11-24-18)27-9-15(21)16(22)10-27/h3-4,7-8,11,15-16,26H,1,5-6,9-10,23H2,2H3/t15-,16-/m0/s1
InChIKeyJPLJQRAHUJUONZ-HOTGVXAUSA-N
XLogP3.25
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine?
The IUPAC name of [2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine (CID 130414324) is [2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine.
What is the SMILES notation for [2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine?
The canonical SMILES for [2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine is C=C(c1cc(N2C[C@H](F)[C@@H](F)C2)ncn1)c1cc(OC2(C)CC2)ccc1NN.
What is the InChIKey of [2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine?
The InChIKey is JPLJQRAHUJUONZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-12(14-7-13(3-4-17(14)26-23)28-20(2)5-6-20)18-8-19(25-11-24-18)27-9-15(21)16(22)10-27/h3-4,7-8,11,15-16,26H,1,5-6,9-10,23H2,2H3/t15-,16-/m0/s1.
What are the key properties of [2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine?
[2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine has a molecular weight of 387.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]ethenyl]-4-(1-methylcyclopropyl)oxyphenyl]hydrazine is sourced from PubChem (CID 130414324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).