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

C22H27FN6O3S — CID 90072519

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-propan-2-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Oc1ncccc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1
InChIInChI=1S/C22H27FN6O3S/c1-12(2)32-21-13(5-4-8-25-21)22-28-17(11-33-22)20(30)27-16-9-26-29(3)19(16)18-7-6-15(24)14(23)10-31-18/h4-5,8-9,11-12,14-15,18H,6-7,10,24H2,1-3H3,(H,27,30)/t14-,15-,18+/m1/s1
InChIKeyNORKFCMFHMRSAV-RKVPGOIHSA-N
MW474.56 g/mol
LogP3.49
Rot. Bonds6

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-propan-2-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 90072519) has the molecular formula C22H27FN6O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-propan-2-yloxy-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-propan-2-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID90072519
Molecular FormulaC22H27FN6O3S
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-propan-2-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Oc1ncccc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1
InChIInChI=1S/C22H27FN6O3S/c1-12(2)32-21-13(5-4-8-25-21)22-28-17(11-33-22)20(30)27-16-9-26-29(3)19(16)18-7-6-15(24)14(23)10-31-18/h4-5,8-9,11-12,14-15,18H,6-7,10,24H2,1-3H3,(H,27,30)/t14-,15-,18+/m1/s1
InChIKeyNORKFCMFHMRSAV-RKVPGOIHSA-N
XLogP3.49
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.49
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-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 90072519) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide is CC(C)Oc1ncccc1-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-propan-2-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NORKFCMFHMRSAV-RKVPGOIHSA-N. The full InChI is InChI=1S/C22H27FN6O3S/c1-12(2)32-21-13(5-4-8-25-21)22-28-17(11-33-22)20(30)27-16-9-26-29(3)19(16)18-7-6-15(24)14(23)10-31-18/h4-5,8-9,11-12,14-15,18H,6-7,10,24H2,1-3H3,(H,27,30)/t14-,15-,18+/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-propan-2-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-propan-2-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.49, 6 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-propan-2-yloxy-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).