2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide

C31H40FI3N5O3- — CID 161284335

IUPAC2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide
SMILESCc1cccc(C)c1N(C)c1cc(C2CCC(C)(C)CC2)nc2cc(C(=O)N3CC[C@@H](CC(=O)O)[C@@H](F)C3)nn12.I[I-]I
InChIInChI=1S/C31H40FN5O3.I3/c1-19-7-6-8-20(2)29(19)35(5)27-17-24(21-9-12-31(3,4)13-10-21)33-26-16-25(34-37(26)27)30(40)36-14-11-22(15-28(38)39)23(32)18-36;1-3-2/h6-8,16-17,21-23H,9-15,18H2,1-5H3,(H,38,39);/q;-1/t22-,23-;/m0./s1
InChIKeySRSDIBPDXGNTMF-SJEIDVEUSA-N
MW930.40 g/mol
LogP4.85
Rot. Bonds6

About 2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide

2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide (PubChem CID 161284335) has the molecular formula C31H40FI3N5O3- and a molecular weight of 930.40 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide.

Molecular Properties

Compound Name2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide
PubChem CID161284335
Molecular FormulaC31H40FI3N5O3-
Molecular Weight930.40 g/mol
Exact Mass930.03
IUPAC Name2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide
SMILESCc1cccc(C)c1N(C)c1cc(C2CCC(C)(C)CC2)nc2cc(C(=O)N3CC[C@@H](CC(=O)O)[C@@H](F)C3)nn12.I[I-]I
InChIInChI=1S/C31H40FN5O3.I3/c1-19-7-6-8-20(2)29(19)35(5)27-17-24(21-9-12-31(3,4)13-10-21)33-26-16-25(34-37(26)27)30(40)36-14-11-22(15-28(38)39)23(32)18-36;1-3-2/h6-8,16-17,21-23H,9-15,18H2,1-5H3,(H,38,39);/q;-1/t22-,23-;/m0./s1
InChIKeySRSDIBPDXGNTMF-SJEIDVEUSA-N
XLogP4.85
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500930.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide?
The IUPAC name of 2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide (CID 161284335) is 2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide.
What is the SMILES notation for 2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide?
The canonical SMILES for 2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide is Cc1cccc(C)c1N(C)c1cc(C2CCC(C)(C)CC2)nc2cc(C(=O)N3CC[C@@H](CC(=O)O)[C@@H](F)C3)nn12.I[I-]I.
What is the InChIKey of 2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide?
The InChIKey is SRSDIBPDXGNTMF-SJEIDVEUSA-N. The full InChI is InChI=1S/C31H40FN5O3.I3/c1-19-7-6-8-20(2)29(19)35(5)27-17-24(21-9-12-31(3,4)13-10-21)33-26-16-25(34-37(26)27)30(40)36-14-11-22(15-28(38)39)23(32)18-36;1-3-2/h6-8,16-17,21-23H,9-15,18H2,1-5H3,(H,38,39);/q;-1/t22-,23-;/m0./s1.
What are the key properties of 2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide?
2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide has a molecular weight of 930.40 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide is sourced from PubChem (CID 161284335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).