[3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone

C30H39F2N7O2 — CID 154470155

IUPAC[3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCC(CCCc3nc(N4CCOCC4)cc(-n4c(C(F)F)nc5ccccc54)n3)C2)CC1
InChIInChI=1S/C30H39F2N7O2/c1-36-12-10-22(11-13-36)30(40)38-14-9-21(20-38)5-4-8-25-34-26(37-15-17-41-18-16-37)19-27(35-25)39-24-7-3-2-6-23(24)33-29(39)28(31)32/h2-3,6-7,19,21-22,28H,4-5,8-18,20H2,1H3
InChIKeyFJWQCDJCGLMWII-UHFFFAOYSA-N
MW567.69 g/mol
LogP4.10
Rot. Bonds8

About [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone

[3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 154470155) has the molecular formula C30H39F2N7O2 and a molecular weight of 567.69 g/mol. Its IUPAC name is [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID154470155
Molecular FormulaC30H39F2N7O2
Molecular Weight567.69 g/mol
Exact Mass567.31
IUPAC Name[3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCC(CCCc3nc(N4CCOCC4)cc(-n4c(C(F)F)nc5ccccc54)n3)C2)CC1
InChIInChI=1S/C30H39F2N7O2/c1-36-12-10-22(11-13-36)30(40)38-14-9-21(20-38)5-4-8-25-34-26(37-15-17-41-18-16-37)19-27(35-25)39-24-7-3-2-6-23(24)33-29(39)28(31)32/h2-3,6-7,19,21-22,28H,4-5,8-18,20H2,1H3
InChIKeyFJWQCDJCGLMWII-UHFFFAOYSA-N
XLogP4.10
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone (CID 154470155) is [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCC(CCCc3nc(N4CCOCC4)cc(-n4c(C(F)F)nc5ccccc54)n3)C2)CC1.
What is the InChIKey of [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is FJWQCDJCGLMWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N7O2/c1-36-12-10-22(11-13-36)30(40)38-14-9-21(20-38)5-4-8-25-34-26(37-15-17-41-18-16-37)19-27(35-25)39-24-7-3-2-6-23(24)33-29(39)28(31)32/h2-3,6-7,19,21-22,28H,4-5,8-18,20H2,1H3.
What are the key properties of [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
[3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 567.69 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 154470155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).