3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine

C31H39F3N6O2 — CID 78320602

IUPAC3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ncc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(C)(F)F)c1
InChIInChI=1S/C31H39F3N6O2/c1-20(24-16-22(32)5-6-26(24)31(2,33)34)42-28-15-21(18-37-30(28)35)25-19-36-29(17-27(25)41-4)40-9-7-23(8-10-40)39-13-11-38(3)12-14-39/h5-6,15-20,23H,7-14H2,1-4H3,(H2,35,37)
InChIKeyHLYCGNIUTBCUGA-UHFFFAOYSA-N
MW584.69 g/mol
LogP5.34
Rot. Bonds8

About 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine

3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine (PubChem CID 78320602) has the molecular formula C31H39F3N6O2 and a molecular weight of 584.69 g/mol. Its IUPAC name is 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine
PubChem CID78320602
Molecular FormulaC31H39F3N6O2
Molecular Weight584.69 g/mol
Exact Mass584.31
IUPAC Name3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ncc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(C)(F)F)c1
InChIInChI=1S/C31H39F3N6O2/c1-20(24-16-22(32)5-6-26(24)31(2,33)34)42-28-15-21(18-37-30(28)35)25-19-36-29(17-27(25)41-4)40-9-7-23(8-10-40)39-13-11-38(3)12-14-39/h5-6,15-20,23H,7-14H2,1-4H3,(H2,35,37)
InChIKeyHLYCGNIUTBCUGA-UHFFFAOYSA-N
XLogP5.34
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine (CID 78320602) is 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ncc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(C)(F)F)c1.
What is the InChIKey of 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine?
The InChIKey is HLYCGNIUTBCUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O2/c1-20(24-16-22(32)5-6-26(24)31(2,33)34)42-28-15-21(18-37-30(28)35)25-19-36-29(17-27(25)41-4)40-9-7-23(8-10-40)39-13-11-38(3)12-14-39/h5-6,15-20,23H,7-14H2,1-4H3,(H2,35,37).
What are the key properties of 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine?
3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine has a molecular weight of 584.69 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 78320602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).