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

C32H34Cl2F2N4O2 — CID 170696715

IUPACN-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNCCCF)c(OC)n4)c3Cl)c2Cl)ccc1CNCCCF
InChIInChI=1S/C32H34Cl2F2N4O2/c1-41-28-18-21(8-9-22(28)19-37-15-4-13-35)31-30(34)25(12-17-39-31)24-6-3-7-26(29(24)33)27-11-10-23(32(40-27)42-2)20-38-16-5-14-36/h3,6-12,17-18,37-38H,4-5,13-16,19-20H2,1-2H3
InChIKeyCVPDCDLWLBOAOG-UHFFFAOYSA-N
MW615.55 g/mol
LogP7.70
Rot. Bonds15

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

N-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine (PubChem CID 170696715) has the molecular formula C32H34Cl2F2N4O2 and a molecular weight of 615.55 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine
PubChem CID170696715
Molecular FormulaC32H34Cl2F2N4O2
Molecular Weight615.55 g/mol
Exact Mass614.20
IUPAC NameN-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNCCCF)c(OC)n4)c3Cl)c2Cl)ccc1CNCCCF
InChIInChI=1S/C32H34Cl2F2N4O2/c1-41-28-18-21(8-9-22(28)19-37-15-4-13-35)31-30(34)25(12-17-39-31)24-6-3-7-26(29(24)33)27-11-10-23(32(40-27)42-2)20-38-16-5-14-36/h3,6-12,17-18,37-38H,4-5,13-16,19-20H2,1-2H3
InChIKeyCVPDCDLWLBOAOG-UHFFFAOYSA-N
XLogP7.70
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.55
LogP ≤ 57.70
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-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine (CID 170696715) is N-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNCCCF)c(OC)n4)c3Cl)c2Cl)ccc1CNCCCF.
What is the InChIKey of N-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine?
The InChIKey is CVPDCDLWLBOAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2F2N4O2/c1-41-28-18-21(8-9-22(28)19-37-15-4-13-35)31-30(34)25(12-17-39-31)24-6-3-7-26(29(24)33)27-11-10-23(32(40-27)42-2)20-38-16-5-14-36/h3,6-12,17-18,37-38H,4-5,13-16,19-20H2,1-2H3.
What are the key properties of N-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine?
N-[[4-[3-chloro-4-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine has a molecular weight of 615.55 g/mol, XLogP of 7.70, 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-[2-chloro-3-[5-[(3-fluoropropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 170696715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).