NJZRKNAKJSUCKN-IYBDPMFKSA-N

Name: NJZRKNAKJSUCKN-IYBDPMFKSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₂F₃N₉O — CID 118878131

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 NJZRKNAKJSUCKN-IYBDPMFKSA-N

NJZRKNAKJSUCKN-IYBDPMFKSA-N (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	NJZRKNAKJSUCKN-IYBDPMFKSA-N
PubChem CID	118878131
Molecular Formula	C₂₁H₂₂F₃N₉O
Molecular Weight	473.46 g/mol
Exact Mass	473.19
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
SMILES	Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)Nc3ccc(C(F)(F)F)cn3)n2)cn1
InChI	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+
InChIKey	NJZRKNAKJSUCKN-IYBDPMFKSA-N
XLogP	3.25
TPSA	104.10 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of NJZRKNAKJSUCKN-IYBDPMFKSA-N?

The IUPAC name of NJZRKNAKJSUCKN-IYBDPMFKSA-N (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 NJZRKNAKJSUCKN-IYBDPMFKSA-N?

The canonical SMILES for NJZRKNAKJSUCKN-IYBDPMFKSA-N 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 NJZRKNAKJSUCKN-IYBDPMFKSA-N?

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 NJZRKNAKJSUCKN-IYBDPMFKSA-N?

NJZRKNAKJSUCKN-IYBDPMFKSA-N 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 NJZRKNAKJSUCKN-IYBDPMFKSA-N is sourced from PubChem (CID 118878131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118878131 — identifiers, structure, computed properties (public domain)

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