(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C17H21F3N8O — CID 155543349

IUPAC(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC(F)(F)F)n2)cn1
InChIInChI=1S/C17H21F3N8O/c1-26-7-11(6-23-26)24-15-21-5-4-14(25-15)27-8-12-2-3-13(9-27)28(12)16(29)22-10-17(18,19)20/h4-7,12-13H,2-3,8-10H2,1H3,(H,22,29)(H,21,24,25)/t12-,13-/m1/s1
InChIKeyCEDPCXUZXQKZKH-CHWSQXEVSA-N
MW410.40 g/mol
LogP1.88
Rot. Bonds4

About (1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 155543349) has the molecular formula C17H21F3N8O and a molecular weight of 410.40 g/mol. Its IUPAC name is (1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID155543349
Molecular FormulaC17H21F3N8O
Molecular Weight410.40 g/mol
Exact Mass410.18
IUPAC Name(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC(F)(F)F)n2)cn1
InChIInChI=1S/C17H21F3N8O/c1-26-7-11(6-23-26)24-15-21-5-4-14(25-15)27-8-12-2-3-13(9-27)28(12)16(29)22-10-17(18,19)20/h4-7,12-13H,2-3,8-10H2,1H3,(H,22,29)(H,21,24,25)/t12-,13-/m1/s1
InChIKeyCEDPCXUZXQKZKH-CHWSQXEVSA-N
XLogP1.88
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 155543349) is (1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC(F)(F)F)n2)cn1.
What is the InChIKey of (1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is CEDPCXUZXQKZKH-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H21F3N8O/c1-26-7-11(6-23-26)24-15-21-5-4-14(25-15)27-8-12-2-3-13(9-27)28(12)16(29)22-10-17(18,19)20/h4-7,12-13H,2-3,8-10H2,1H3,(H,22,29)(H,21,24,25)/t12-,13-/m1/s1.
What are the key properties of (1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 155543349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).