N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine

C33H34ClF5N4O2 — CID 170697393

IUPACN-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNCCCF)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNCCCF
InChIInChI=1S/C33H34ClF5N4O2/c1-44-28-18-21(8-9-22(28)19-40-15-4-13-35)31-30(34)25(12-17-42-31)24-6-3-7-26(29(24)33(37,38)39)27-11-10-23(32(43-27)45-2)20-41-16-5-14-36/h3,6-12,17-18,40-41H,4-5,13-16,19-20H2,1-2H3
InChIKeyDKDYOQPCTQGXNS-UHFFFAOYSA-N
MW649.10 g/mol
LogP8.07
Rot. Bonds15

About N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine

N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine (PubChem CID 170697393) has the molecular formula C33H34ClF5N4O2 and a molecular weight of 649.10 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine
PubChem CID170697393
Molecular FormulaC33H34ClF5N4O2
Molecular Weight649.10 g/mol
Exact Mass648.23
IUPAC NameN-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNCCCF)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNCCCF
InChIInChI=1S/C33H34ClF5N4O2/c1-44-28-18-21(8-9-22(28)19-40-15-4-13-35)31-30(34)25(12-17-42-31)24-6-3-7-26(29(24)33(37,38)39)27-11-10-23(32(43-27)45-2)20-41-16-5-14-36/h3,6-12,17-18,40-41H,4-5,13-16,19-20H2,1-2H3
InChIKeyDKDYOQPCTQGXNS-UHFFFAOYSA-N
XLogP8.07
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine (CID 170697393) is N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNCCCF)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNCCCF.
What is the InChIKey of N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine?
The InChIKey is DKDYOQPCTQGXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF5N4O2/c1-44-28-18-21(8-9-22(28)19-40-15-4-13-35)31-30(34)25(12-17-42-31)24-6-3-7-26(29(24)33(37,38)39)27-11-10-23(32(43-27)45-2)20-41-16-5-14-36/h3,6-12,17-18,40-41H,4-5,13-16,19-20H2,1-2H3.
What are the key properties of N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine?
N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine has a molecular weight of 649.10 g/mol, XLogP of 8.07, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-chloro-4-[3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 170697393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).