N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine

C27H28F2N8S — CID 170725279

IUPACN-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine
SMILESCc1cccnc1-c1nc2cc(Nc3ccc(N4CCC(F)(F)C4)c(N4C[C@@H]5C[C@H]4CN5C)n3)ncc2s1
InChIInChI=1S/C27H28F2N8S/c1-16-4-3-8-30-24(16)26-32-19-11-23(31-12-21(19)38-26)33-22-6-5-20(36-9-7-27(28,29)15-36)25(34-22)37-14-17-10-18(37)13-35(17)2/h3-6,8,11-12,17-18H,7,9-10,13-15H2,1-2H3,(H,31,33,34)/t17-,18-/m0/s1
InChIKeyAUEHPYSWXVWYCK-ROUUACIJSA-N
MW534.64 g/mol
LogP4.94
Rot. Bonds5

About N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine

N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine (PubChem CID 170725279) has the molecular formula C27H28F2N8S and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine.

Molecular Properties

Compound NameN-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine
PubChem CID170725279
Molecular FormulaC27H28F2N8S
Molecular Weight534.64 g/mol
Exact Mass534.21
IUPAC NameN-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine
SMILESCc1cccnc1-c1nc2cc(Nc3ccc(N4CCC(F)(F)C4)c(N4C[C@@H]5C[C@H]4CN5C)n3)ncc2s1
InChIInChI=1S/C27H28F2N8S/c1-16-4-3-8-30-24(16)26-32-19-11-23(31-12-21(19)38-26)33-22-6-5-20(36-9-7-27(28,29)15-36)25(34-22)37-14-17-10-18(37)13-35(17)2/h3-6,8,11-12,17-18H,7,9-10,13-15H2,1-2H3,(H,31,33,34)/t17-,18-/m0/s1
InChIKeyAUEHPYSWXVWYCK-ROUUACIJSA-N
XLogP4.94
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine?
The IUPAC name of N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine (CID 170725279) is N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine.
What is the SMILES notation for N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine?
The canonical SMILES for N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine is Cc1cccnc1-c1nc2cc(Nc3ccc(N4CCC(F)(F)C4)c(N4C[C@@H]5C[C@H]4CN5C)n3)ncc2s1.
What is the InChIKey of N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine?
The InChIKey is AUEHPYSWXVWYCK-ROUUACIJSA-N. The full InChI is InChI=1S/C27H28F2N8S/c1-16-4-3-8-30-24(16)26-32-19-11-23(31-12-21(19)38-26)33-22-6-5-20(36-9-7-27(28,29)15-36)25(34-22)37-14-17-10-18(37)13-35(17)2/h3-6,8,11-12,17-18H,7,9-10,13-15H2,1-2H3,(H,31,33,34)/t17-,18-/m0/s1.
What are the key properties of N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine?
N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine has a molecular weight of 534.64 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(3-methyl-2-pyridinyl)-[1,3]thiazolo[5,4-c]pyridin-6-amine is sourced from PubChem (CID 170725279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).