[(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone

C28H28F6N10O — CID 53339631

IUPAC[(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
SMILESNc1cc(C(=O)N2[C@@H]3CC[C@@H]2CC(c2nc4c(-c5ccc(C(N)(C(F)(F)F)C(F)(F)F)nc5)cnn4c(N)c2C2CC2)C3)[nH]n1
InChIInChI=1S/C28H28F6N10O/c29-27(30,31)26(37,28(32,33)34)19-6-3-13(10-38-19)17-11-39-44-23(36)21(12-1-2-12)22(40-24(17)44)14-7-15-4-5-16(8-14)43(15)25(45)18-9-20(35)42-41-18/h3,6,9-12,14-16H,1-2,4-5,7-8,36-37H2,(H3,35,41,42)/t15-,16-/m1/s1
InChIKeyXCSZCKJYUWCPBP-HZPDHXFCSA-N
MW634.59 g/mol
LogP4.39
Rot. Bonds5

About [(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone

[(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone (PubChem CID 53339631) has the molecular formula C28H28F6N10O and a molecular weight of 634.59 g/mol. Its IUPAC name is [(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
PubChem CID53339631
Molecular FormulaC28H28F6N10O
Molecular Weight634.59 g/mol
Exact Mass634.24
IUPAC Name[(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
SMILESNc1cc(C(=O)N2[C@@H]3CC[C@@H]2CC(c2nc4c(-c5ccc(C(N)(C(F)(F)F)C(F)(F)F)nc5)cnn4c(N)c2C2CC2)C3)[nH]n1
InChIInChI=1S/C28H28F6N10O/c29-27(30,31)26(37,28(32,33)34)19-6-3-13(10-38-19)17-11-39-44-23(36)21(12-1-2-12)22(40-24(17)44)14-7-15-4-5-16(8-14)43(15)25(45)18-9-20(35)42-41-18/h3,6,9-12,14-16H,1-2,4-5,7-8,36-37H2,(H3,35,41,42)/t15-,16-/m1/s1
InChIKeyXCSZCKJYUWCPBP-HZPDHXFCSA-N
XLogP4.39
TPSA170.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.59
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone (CID 53339631) is [(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone is Nc1cc(C(=O)N2[C@@H]3CC[C@@H]2CC(c2nc4c(-c5ccc(C(N)(C(F)(F)F)C(F)(F)F)nc5)cnn4c(N)c2C2CC2)C3)[nH]n1.
What is the InChIKey of [(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
The InChIKey is XCSZCKJYUWCPBP-HZPDHXFCSA-N. The full InChI is InChI=1S/C28H28F6N10O/c29-27(30,31)26(37,28(32,33)34)19-6-3-13(10-38-19)17-11-39-44-23(36)21(12-1-2-12)22(40-24(17)44)14-7-15-4-5-16(8-14)43(15)25(45)18-9-20(35)42-41-18/h3,6,9-12,14-16H,1-2,4-5,7-8,36-37H2,(H3,35,41,42)/t15-,16-/m1/s1.
What are the key properties of [(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
[(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone has a molecular weight of 634.59 g/mol, XLogP of 4.39, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 53339631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).