(1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone

C25H29ClF3N7O2 — CID 146232422

IUPAC(1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone
SMILESCC(C)(C)n1cnc2c(F)cc(-c3nc(N[C@@H]4CCN(C(=O)C5(N)CC(F)(F)C5)C[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C25H29ClF3N7O2/c1-23(2,3)36-12-32-20-15(27)6-13(7-17(20)36)19-14(26)8-31-22(34-19)33-16-4-5-35(9-18(16)37)21(38)24(30)10-25(28,29)11-24/h6-8,12,16,18,37H,4-5,9-11,30H2,1-3H3,(H,31,33,34)/t16-,18-/m1/s1
InChIKeyPBEICQQHXUBGMD-SJLPKXTDSA-N
MW552.00 g/mol
LogP3.54
Rot. Bonds4

About (1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone

(1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone (PubChem CID 146232422) has the molecular formula C25H29ClF3N7O2 and a molecular weight of 552.00 g/mol. Its IUPAC name is (1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone
PubChem CID146232422
Molecular FormulaC25H29ClF3N7O2
Molecular Weight552.00 g/mol
Exact Mass551.20
IUPAC Name(1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone
SMILESCC(C)(C)n1cnc2c(F)cc(-c3nc(N[C@@H]4CCN(C(=O)C5(N)CC(F)(F)C5)C[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C25H29ClF3N7O2/c1-23(2,3)36-12-32-20-15(27)6-13(7-17(20)36)19-14(26)8-31-22(34-19)33-16-4-5-35(9-18(16)37)21(38)24(30)10-25(28,29)11-24/h6-8,12,16,18,37H,4-5,9-11,30H2,1-3H3,(H,31,33,34)/t16-,18-/m1/s1
InChIKeyPBEICQQHXUBGMD-SJLPKXTDSA-N
XLogP3.54
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.00
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone (CID 146232422) is (1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone is CC(C)(C)n1cnc2c(F)cc(-c3nc(N[C@@H]4CCN(C(=O)C5(N)CC(F)(F)C5)C[C@H]4O)ncc3Cl)cc21.
What is the InChIKey of (1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is PBEICQQHXUBGMD-SJLPKXTDSA-N. The full InChI is InChI=1S/C25H29ClF3N7O2/c1-23(2,3)36-12-32-20-15(27)6-13(7-17(20)36)19-14(26)8-31-22(34-19)33-16-4-5-35(9-18(16)37)21(38)24(30)10-25(28,29)11-24/h6-8,12,16,18,37H,4-5,9-11,30H2,1-3H3,(H,31,33,34)/t16-,18-/m1/s1.
What are the key properties of (1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone?
(1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 552.00 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3,3-difluorocyclobutyl)-[(3R,4R)-4-[[4-(3-tert-butyl-7-fluorobenzimidazol-5-yl)-5-chloropyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 146232422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).