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

C20H23FN6O3S — CID 73438525

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ncccc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1
InChIInChI=1S/C20H23FN6O3S/c1-27-17(16-6-5-13(22)12(21)9-30-16)14(8-24-27)25-18(28)15-10-31-20(26-15)11-4-3-7-23-19(11)29-2/h3-4,7-8,10,12-13,16H,5-6,9,22H2,1-2H3,(H,25,28)/t12-,13-,16+/m1/s1
InChIKeyAZWOMRIGSXDMKM-IOASZLSFSA-N
MW446.51 g/mol
LogP2.72
Rot. Bonds5

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 73438525) has the molecular formula C20H23FN6O3S and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID73438525
Molecular FormulaC20H23FN6O3S
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ncccc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1
InChIInChI=1S/C20H23FN6O3S/c1-27-17(16-6-5-13(22)12(21)9-30-16)14(8-24-27)25-18(28)15-10-31-20(26-15)11-4-3-7-23-19(11)29-2/h3-4,7-8,10,12-13,16H,5-6,9,22H2,1-2H3,(H,25,28)/t12-,13-,16+/m1/s1
InChIKeyAZWOMRIGSXDMKM-IOASZLSFSA-N
XLogP2.72
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 73438525) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide is COc1ncccc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is AZWOMRIGSXDMKM-IOASZLSFSA-N. The full InChI is InChI=1S/C20H23FN6O3S/c1-27-17(16-6-5-13(22)12(21)9-30-16)14(8-24-27)25-18(28)15-10-31-20(26-15)11-4-3-7-23-19(11)29-2/h3-4,7-8,10,12-13,16H,5-6,9,22H2,1-2H3,(H,25,28)/t12-,13-,16+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73438525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).