5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H18F4N6OS — CID 122542162

IUPAC5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN[C@@H]1[C@H](Nc2ccn3ncc(C(=O)Nc4cscc4C(F)F)c3n2)CCCC1(F)F
InChIInChI=1S/C18H18F4N6OS/c19-15(20)10-7-30-8-12(10)26-17(29)9-6-24-28-5-3-13(27-16(9)28)25-11-2-1-4-18(21,22)14(11)23/h3,5-8,11,14-15H,1-2,4,23H2,(H,25,27)(H,26,29)/t11-,14-/m1/s1
InChIKeySVJMPBULSHPVLV-BXUZGUMPSA-N
MW442.44 g/mol
LogP3.91
Rot. Bonds5

About 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122542162) has the molecular formula C18H18F4N6OS and a molecular weight of 442.44 g/mol. Its IUPAC name is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122542162
Molecular FormulaC18H18F4N6OS
Molecular Weight442.44 g/mol
Exact Mass442.12
IUPAC Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN[C@@H]1[C@H](Nc2ccn3ncc(C(=O)Nc4cscc4C(F)F)c3n2)CCCC1(F)F
InChIInChI=1S/C18H18F4N6OS/c19-15(20)10-7-30-8-12(10)26-17(29)9-6-24-28-5-3-13(27-16(9)28)25-11-2-1-4-18(21,22)14(11)23/h3,5-8,11,14-15H,1-2,4,23H2,(H,25,27)(H,26,29)/t11-,14-/m1/s1
InChIKeySVJMPBULSHPVLV-BXUZGUMPSA-N
XLogP3.91
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

US10329294, Example 119
CID 122542257
US10329294, Example 120
CID 122516527
US10329294, Example 147
CID 122516669
US10329294, Example 135
CID 122516677
US10329294, Example 118
CID 122542057
US10329294, Example 133
CID 122542061
US10329294, Example 143
CID 122542209
US10329294, Example 144
CID 122542210
US10329294, Example 154
CID 122542291
US10329294, Example 155
CID 134263081
US10329294, Example 170
CID 134263237
US10329294, Example 168
CID 122542159

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122542162) is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is N[C@@H]1[C@H](Nc2ccn3ncc(C(=O)Nc4cscc4C(F)F)c3n2)CCCC1(F)F.
What is the InChIKey of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SVJMPBULSHPVLV-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H18F4N6OS/c19-15(20)10-7-30-8-12(10)26-17(29)9-6-24-28-5-3-13(27-16(9)28)25-11-2-1-4-18(21,22)14(11)23/h3,5-8,11,14-15H,1-2,4,23H2,(H,25,27)(H,26,29)/t11-,14-/m1/s1.
What are the key properties of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122542162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).