(2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol

C22H29F3N6O3 — CID 135374742

IUPAC(2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol
SMILESCOc1cc(Nc2cc(OC3CCC(NC[C@@H](O)C(F)(F)F)CC3)cc3c2ncn3C)nn1C
InChIInChI=1S/C22H29F3N6O3/c1-30-12-27-21-16(28-19-10-20(33-3)31(2)29-19)8-15(9-17(21)30)34-14-6-4-13(5-7-14)26-11-18(32)22(23,24)25/h8-10,12-14,18,26,32H,4-7,11H2,1-3H3,(H,28,29)/t13?,14?,18-/m1/s1
InChIKeyRUELWUYONKXFSE-WTNGLUPJSA-N
MW482.51 g/mol
LogP3.26
Rot. Bonds8

About (2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol (PubChem CID 135374742) has the molecular formula C22H29F3N6O3 and a molecular weight of 482.51 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol
PubChem CID135374742
Molecular FormulaC22H29F3N6O3
Molecular Weight482.51 g/mol
Exact Mass482.23
IUPAC Name(2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol
SMILESCOc1cc(Nc2cc(OC3CCC(NC[C@@H](O)C(F)(F)F)CC3)cc3c2ncn3C)nn1C
InChIInChI=1S/C22H29F3N6O3/c1-30-12-27-21-16(28-19-10-20(33-3)31(2)29-19)8-15(9-17(21)30)34-14-6-4-13(5-7-14)26-11-18(32)22(23,24)25/h8-10,12-14,18,26,32H,4-7,11H2,1-3H3,(H,28,29)/t13?,14?,18-/m1/s1
InChIKeyRUELWUYONKXFSE-WTNGLUPJSA-N
XLogP3.26
TPSA98.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol (CID 135374742) is (2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol is COc1cc(Nc2cc(OC3CCC(NC[C@@H](O)C(F)(F)F)CC3)cc3c2ncn3C)nn1C.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?
The InChIKey is RUELWUYONKXFSE-WTNGLUPJSA-N. The full InChI is InChI=1S/C22H29F3N6O3/c1-30-12-27-21-16(28-19-10-20(33-3)31(2)29-19)8-15(9-17(21)30)34-14-6-4-13(5-7-14)26-11-18(32)22(23,24)25/h8-10,12-14,18,26,32H,4-7,11H2,1-3H3,(H,28,29)/t13?,14?,18-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol has a molecular weight of 482.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[[4-[7-[(5-methoxy-1-methylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol is sourced from PubChem (CID 135374742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).