(2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol

C22H30F2N6O2 — CID 135374917

IUPAC(2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol
SMILESCc1cc(Nc2cc(OC3CCC(NC[C@@H](O)C(F)F)CC3)cc3c2ncn3C)nn1C
InChIInChI=1S/C22H30F2N6O2/c1-13-8-20(28-30(13)3)27-17-9-16(10-18-21(17)26-12-29(18)2)32-15-6-4-14(5-7-15)25-11-19(31)22(23)24/h8-10,12,14-15,19,22,25,31H,4-7,11H2,1-3H3,(H,27,28)/t14?,15?,19-/m1/s1
InChIKeyYFGYUHLLRLZNIL-JFIBYHEFSA-N
MW448.52 g/mol
LogP3.26
Rot. Bonds8

About (2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol

(2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol (PubChem CID 135374917) has the molecular formula C22H30F2N6O2 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol
PubChem CID135374917
Molecular FormulaC22H30F2N6O2
Molecular Weight448.52 g/mol
Exact Mass448.24
IUPAC Name(2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol
SMILESCc1cc(Nc2cc(OC3CCC(NC[C@@H](O)C(F)F)CC3)cc3c2ncn3C)nn1C
InChIInChI=1S/C22H30F2N6O2/c1-13-8-20(28-30(13)3)27-17-9-16(10-18-21(17)26-12-29(18)2)32-15-6-4-14(5-7-15)25-11-19(31)22(23)24/h8-10,12,14-15,19,22,25,31H,4-7,11H2,1-3H3,(H,27,28)/t14?,15?,19-/m1/s1
InChIKeyYFGYUHLLRLZNIL-JFIBYHEFSA-N
XLogP3.26
TPSA89.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol?
The IUPAC name of (2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol (CID 135374917) is (2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol?
The canonical SMILES for (2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol is Cc1cc(Nc2cc(OC3CCC(NC[C@@H](O)C(F)F)CC3)cc3c2ncn3C)nn1C.
What is the InChIKey of (2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol?
The InChIKey is YFGYUHLLRLZNIL-JFIBYHEFSA-N. The full InChI is InChI=1S/C22H30F2N6O2/c1-13-8-20(28-30(13)3)27-17-9-16(10-18-21(17)26-12-29(18)2)32-15-6-4-14(5-7-15)25-11-19(31)22(23)24/h8-10,12,14-15,19,22,25,31H,4-7,11H2,1-3H3,(H,27,28)/t14?,15?,19-/m1/s1.
What are the key properties of (2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol?
(2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol has a molecular weight of 448.52 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[7-[(1,5-dimethylpyrazol-3-yl)amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 135374917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).