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

C21H22F3N9O — CID 118878131

IUPAC(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)Nc3ccc(C(F)(F)F)cn3)n2)cn1
InChIInChI=1S/C21H22F3N9O/c1-31-10-14(9-27-31)28-19-25-7-6-18(30-19)32-11-15-3-4-16(12-32)33(15)20(34)29-17-5-2-13(8-26-17)21(22,23)24/h2,5-10,15-16H,3-4,11-12H2,1H3,(H,25,28,30)(H,26,29,34)/t15-,16+
InChIKeyNJZRKNAKJSUCKN-IYBDPMFKSA-N
MW473.46 g/mol
LogP3.25
Rot. Bonds4

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

(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 118878131) has the molecular formula C21H22F3N9O and a molecular weight of 473.46 g/mol. Its IUPAC name is (1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID118878131
Molecular FormulaC21H22F3N9O
Molecular Weight473.46 g/mol
Exact Mass473.19
IUPAC Name(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)Nc3ccc(C(F)(F)F)cn3)n2)cn1
InChIInChI=1S/C21H22F3N9O/c1-31-10-14(9-27-31)28-19-25-7-6-18(30-19)32-11-15-3-4-16(12-32)33(15)20(34)29-17-5-2-13(8-26-17)21(22,23)24/h2,5-10,15-16H,3-4,11-12H2,1H3,(H,25,28,30)(H,26,29,34)/t15-,16+
InChIKeyNJZRKNAKJSUCKN-IYBDPMFKSA-N
XLogP3.25
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 118878131) is (1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)Nc3ccc(C(F)(F)F)cn3)n2)cn1.
What is the InChIKey of (1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is NJZRKNAKJSUCKN-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H22F3N9O/c1-31-10-14(9-27-31)28-19-25-7-6-18(30-19)32-11-15-3-4-16(12-32)33(15)20(34)29-17-5-2-13(8-26-17)21(22,23)24/h2,5-10,15-16H,3-4,11-12H2,1H3,(H,25,28,30)(H,26,29,34)/t15-,16+.
What are the key properties of (1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 118878131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).