N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

C22H23F2N7OS — CID 155559157

IUPACN-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@H]2CCCC(F)(F)[C@H]2N)cc1-c1cnn2cc(-c3cnn(C)c3)cnc12
InChIInChI=1S/C22H23F2N7OS/c1-12-15(6-18(33-12)21(32)29-17-4-3-5-22(23,24)19(17)25)16-9-28-31-11-13(7-26-20(16)31)14-8-27-30(2)10-14/h6-11,17,19H,3-5,25H2,1-2H3,(H,29,32)/t17-,19-/m0/s1
InChIKeyNWBOEANZBJNTRF-HKUYNNGSSA-N
MW471.54 g/mol
LogP3.41
Rot. Bonds4

About N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (PubChem CID 155559157) has the molecular formula C22H23F2N7OS and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
PubChem CID155559157
Molecular FormulaC22H23F2N7OS
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC NameN-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@H]2CCCC(F)(F)[C@H]2N)cc1-c1cnn2cc(-c3cnn(C)c3)cnc12
InChIInChI=1S/C22H23F2N7OS/c1-12-15(6-18(33-12)21(32)29-17-4-3-5-22(23,24)19(17)25)16-9-28-31-11-13(7-26-20(16)31)14-8-27-30(2)10-14/h6-11,17,19H,3-5,25H2,1-2H3,(H,29,32)/t17-,19-/m0/s1
InChIKeyNWBOEANZBJNTRF-HKUYNNGSSA-N
XLogP3.41
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (CID 155559157) is N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide is Cc1sc(C(=O)N[C@H]2CCCC(F)(F)[C@H]2N)cc1-c1cnn2cc(-c3cnn(C)c3)cnc12.
What is the InChIKey of N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
The InChIKey is NWBOEANZBJNTRF-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H23F2N7OS/c1-12-15(6-18(33-12)21(32)29-17-4-3-5-22(23,24)19(17)25)16-9-28-31-11-13(7-26-20(16)31)14-8-27-30(2)10-14/h6-11,17,19H,3-5,25H2,1-2H3,(H,29,32)/t17-,19-/m0/s1.
What are the key properties of N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]-5-methyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 155559157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).