N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine

C30H28Cl2F4N4O2 — CID 170697847

IUPACN-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNCC(F)F)c(OC)n4)c3Cl)c2Cl)ccc1CNCC(F)F
InChIInChI=1S/C30H28Cl2F4N4O2/c1-41-24-12-17(6-7-18(24)13-37-15-25(33)34)29-28(32)21(10-11-39-29)20-4-3-5-22(27(20)31)23-9-8-19(30(40-23)42-2)14-38-16-26(35)36/h3-12,25-26,37-38H,13-16H2,1-2H3
InChIKeySHGYBQYSZPNPCL-UHFFFAOYSA-N
MW623.48 g/mol
LogP7.51
Rot. Bonds13

About N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine

N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine (PubChem CID 170697847) has the molecular formula C30H28Cl2F4N4O2 and a molecular weight of 623.48 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine
PubChem CID170697847
Molecular FormulaC30H28Cl2F4N4O2
Molecular Weight623.48 g/mol
Exact Mass622.15
IUPAC NameN-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNCC(F)F)c(OC)n4)c3Cl)c2Cl)ccc1CNCC(F)F
InChIInChI=1S/C30H28Cl2F4N4O2/c1-41-24-12-17(6-7-18(24)13-37-15-25(33)34)29-28(32)21(10-11-39-29)20-4-3-5-22(27(20)31)23-9-8-19(30(40-23)42-2)14-38-16-26(35)36/h3-12,25-26,37-38H,13-16H2,1-2H3
InChIKeySHGYBQYSZPNPCL-UHFFFAOYSA-N
XLogP7.51
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.48
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine?
The IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine (CID 170697847) is N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNCC(F)F)c(OC)n4)c3Cl)c2Cl)ccc1CNCC(F)F.
What is the InChIKey of N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine?
The InChIKey is SHGYBQYSZPNPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F4N4O2/c1-41-24-12-17(6-7-18(24)13-37-15-25(33)34)29-28(32)21(10-11-39-29)20-4-3-5-22(27(20)31)23-9-8-19(30(40-23)42-2)14-38-16-26(35)36/h3-12,25-26,37-38H,13-16H2,1-2H3.
What are the key properties of N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine?
N-[[4-[3-chloro-4-[2-chloro-3-[5-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine has a molecular weight of 623.48 g/mol, XLogP of 7.51, 13 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-[(2,2-difluoroethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 170697847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).