5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide

C15H19F2N7OS — CID 86685574

IUPAC5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC(F)(F)[C@@H]3N)cnc2C(N)=O)sn1
InChIInChI=1S/C15H19F2N7OS/c1-7-5-10(26-24-7)23-14-11(13(19)25)20-6-9(22-14)21-8-3-2-4-15(16,17)12(8)18/h5-6,8,12H,2-4,18H2,1H3,(H2,19,25)(H2,21,22,23)/t8-,12-/m1/s1
InChIKeyOSLBLFZBXFMHFQ-PRHODGIISA-N
MW383.43 g/mol
LogP2.01
Rot. Bonds5

About 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide

5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide (PubChem CID 86685574) has the molecular formula C15H19F2N7OS and a molecular weight of 383.43 g/mol. Its IUPAC name is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
PubChem CID86685574
Molecular FormulaC15H19F2N7OS
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC(F)(F)[C@@H]3N)cnc2C(N)=O)sn1
InChIInChI=1S/C15H19F2N7OS/c1-7-5-10(26-24-7)23-14-11(13(19)25)20-6-9(22-14)21-8-3-2-4-15(16,17)12(8)18/h5-6,8,12H,2-4,18H2,1H3,(H2,19,25)(H2,21,22,23)/t8-,12-/m1/s1
InChIKeyOSLBLFZBXFMHFQ-PRHODGIISA-N
XLogP2.01
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide (CID 86685574) is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide is Cc1cc(Nc2nc(N[C@@H]3CCCC(F)(F)[C@@H]3N)cnc2C(N)=O)sn1.
What is the InChIKey of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
The InChIKey is OSLBLFZBXFMHFQ-PRHODGIISA-N. The full InChI is InChI=1S/C15H19F2N7OS/c1-7-5-10(26-24-7)23-14-11(13(19)25)20-6-9(22-14)21-8-3-2-4-15(16,17)12(8)18/h5-6,8,12H,2-4,18H2,1H3,(H2,19,25)(H2,21,22,23)/t8-,12-/m1/s1.
What are the key properties of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 86685574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).