4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

C25H25F4N7 — CID 166477724

IUPAC4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCN(C)[C@@H]1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4c[nH]c5c(F)cccc45)n3)cc2N)C1
InChIInChI=1S/C25H25F4N7/c1-35(2)15-8-9-36(13-15)21-7-6-14(10-20(21)30)33-24-32-12-18(25(27,28)29)22(34-24)17-11-31-23-16(17)4-3-5-19(23)26/h3-7,10-12,15,31H,8-9,13,30H2,1-2H3,(H,32,33,34)/t15-/m1/s1
InChIKeyHNHGKPAQVUXZPV-OAHLLOKOSA-N
MW499.52 g/mol
LogP5.25
Rot. Bonds5

About 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 166477724) has the molecular formula C25H25F4N7 and a molecular weight of 499.52 g/mol. Its IUPAC name is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID166477724
Molecular FormulaC25H25F4N7
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESCN(C)[C@@H]1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4c[nH]c5c(F)cccc45)n3)cc2N)C1
InChIInChI=1S/C25H25F4N7/c1-35(2)15-8-9-36(13-15)21-7-6-14(10-20(21)30)33-24-32-12-18(25(27,28)29)22(34-24)17-11-31-23-16(17)4-3-5-19(23)26/h3-7,10-12,15,31H,8-9,13,30H2,1-2H3,(H,32,33,34)/t15-/m1/s1
InChIKeyHNHGKPAQVUXZPV-OAHLLOKOSA-N
XLogP5.25
TPSA86.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (CID 166477724) is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is CN(C)[C@@H]1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4c[nH]c5c(F)cccc45)n3)cc2N)C1.
What is the InChIKey of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is HNHGKPAQVUXZPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25F4N7/c1-35(2)15-8-9-36(13-15)21-7-6-14(10-20(21)30)33-24-32-12-18(25(27,28)29)22(34-24)17-11-31-23-16(17)4-3-5-19(23)26/h3-7,10-12,15,31H,8-9,13,30H2,1-2H3,(H,32,33,34)/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 499.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 166477724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).