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

C19H22F3N5O2S — CID 146047742

IUPACN-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1CC[C@@H](C2NNCC2NC(=O)c2csc(-c3c(F)cccc3F)n2)OC[C@H]1F
InChIInChI=1S/C19H22F3N5O2S/c20-9-2-1-3-10(21)16(9)19-26-14(8-30-19)18(28)25-13-6-24-27-17(13)15-5-4-12(23)11(22)7-29-15/h1-3,8,11-13,15,17,24,27H,4-7,23H2,(H,25,28)/t11-,12-,13?,15+,17?/m1/s1
InChIKeyUSPVUBIPWNHTFA-RHKGQZHISA-N
MW441.48 g/mol
LogP1.51
Rot. Bonds4

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

N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 146047742) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID146047742
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC NameN-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1CC[C@@H](C2NNCC2NC(=O)c2csc(-c3c(F)cccc3F)n2)OC[C@H]1F
InChIInChI=1S/C19H22F3N5O2S/c20-9-2-1-3-10(21)16(9)19-26-14(8-30-19)18(28)25-13-6-24-27-17(13)15-5-4-12(23)11(22)7-29-15/h1-3,8,11-13,15,17,24,27H,4-7,23H2,(H,25,28)/t11-,12-,13?,15+,17?/m1/s1
InChIKeyUSPVUBIPWNHTFA-RHKGQZHISA-N
XLogP1.51
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 146047742) is N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is N[C@@H]1CC[C@@H](C2NNCC2NC(=O)c2csc(-c3c(F)cccc3F)n2)OC[C@H]1F.
What is the InChIKey of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is USPVUBIPWNHTFA-RHKGQZHISA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c20-9-2-1-3-10(21)16(9)19-26-14(8-30-19)18(28)25-13-6-24-27-17(13)15-5-4-12(23)11(22)7-29-15/h1-3,8,11-13,15,17,24,27H,4-7,23H2,(H,25,28)/t11-,12-,13?,15+,17?/m1/s1.
What are the key properties of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]pyrazolidin-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 146047742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).