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

C20H23FN6O2S — CID 122422626

IUPACN-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccnc1-c1nc(C(=O)Nc2cn[nH]c2C[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1
InChIInChI=1S/C20H23FN6O2S/c1-11-3-2-6-23-18(11)20-26-17(10-30-20)19(28)25-16-8-24-27-15(16)7-12-4-5-14(22)13(21)9-29-12/h2-3,6,8,10,12-14H,4-5,7,9,22H2,1H3,(H,24,27)(H,25,28)/t12-,13+,14+/m0/s1
InChIKeyDCOYOWKFBPCNMG-BFHYXJOUSA-N
MW430.51 g/mol
LogP2.88
Rot. Bonds5

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

N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 122422626) has the molecular formula C20H23FN6O2S and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID122422626
Molecular FormulaC20H23FN6O2S
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC NameN-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccnc1-c1nc(C(=O)Nc2cn[nH]c2C[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1
InChIInChI=1S/C20H23FN6O2S/c1-11-3-2-6-23-18(11)20-26-17(10-30-20)19(28)25-16-8-24-27-15(16)7-12-4-5-14(22)13(21)9-29-12/h2-3,6,8,10,12-14H,4-5,7,9,22H2,1H3,(H,24,27)(H,25,28)/t12-,13+,14+/m0/s1
InChIKeyDCOYOWKFBPCNMG-BFHYXJOUSA-N
XLogP2.88
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-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]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (CID 122422626) is N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is Cc1cccnc1-c1nc(C(=O)Nc2cn[nH]c2C[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]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DCOYOWKFBPCNMG-BFHYXJOUSA-N. The full InChI is InChI=1S/C20H23FN6O2S/c1-11-3-2-6-23-18(11)20-26-17(10-30-20)19(28)25-16-8-24-27-15(16)7-12-4-5-14(22)13(21)9-29-12/h2-3,6,8,10,12-14H,4-5,7,9,22H2,1H3,(H,24,27)(H,25,28)/t12-,13+,14+/m0/s1.
What are the key properties of N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122422626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).