methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate

C26H27ClFN5O5 — CID 168964398

IUPACmethyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate
SMILESCOC(=O)NC1(c2ccc(Oc3ccc(-n4ncc(NC[C@@]5(F)CCCOC5)c(Cl)c4=O)cn3)cc2)CC1
InChIInChI=1S/C26H27ClFN5O5/c1-36-24(35)32-26(10-11-26)17-3-6-19(7-4-17)38-21-8-5-18(13-29-21)33-23(34)22(27)20(14-31-33)30-15-25(28)9-2-12-37-16-25/h3-8,13-14,30H,2,9-12,15-16H2,1H3,(H,32,35)/t25-/m0/s1
InChIKeyXIDABLCDGYBBDP-VWLOTQADSA-N
MW543.98 g/mol
LogP4.35
Rot. Bonds8

About methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate

methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate (PubChem CID 168964398) has the molecular formula C26H27ClFN5O5 and a molecular weight of 543.98 g/mol. Its IUPAC name is methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate
PubChem CID168964398
Molecular FormulaC26H27ClFN5O5
Molecular Weight543.98 g/mol
Exact Mass543.17
IUPAC Namemethyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate
SMILESCOC(=O)NC1(c2ccc(Oc3ccc(-n4ncc(NC[C@@]5(F)CCCOC5)c(Cl)c4=O)cn3)cc2)CC1
InChIInChI=1S/C26H27ClFN5O5/c1-36-24(35)32-26(10-11-26)17-3-6-19(7-4-17)38-21-8-5-18(13-29-21)33-23(34)22(27)20(14-31-33)30-15-25(28)9-2-12-37-16-25/h3-8,13-14,30H,2,9-12,15-16H2,1H3,(H,32,35)/t25-/m0/s1
InChIKeyXIDABLCDGYBBDP-VWLOTQADSA-N
XLogP4.35
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.98
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate?
The IUPAC name of methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate (CID 168964398) is methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate?
The canonical SMILES for methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate is COC(=O)NC1(c2ccc(Oc3ccc(-n4ncc(NC[C@@]5(F)CCCOC5)c(Cl)c4=O)cn3)cc2)CC1.
What is the InChIKey of methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate?
The InChIKey is XIDABLCDGYBBDP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27ClFN5O5/c1-36-24(35)32-26(10-11-26)17-3-6-19(7-4-17)38-21-8-5-18(13-29-21)33-23(34)22(27)20(14-31-33)30-15-25(28)9-2-12-37-16-25/h3-8,13-14,30H,2,9-12,15-16H2,1H3,(H,32,35)/t25-/m0/s1.
What are the key properties of methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate?
methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate has a molecular weight of 543.98 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[[5-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-pyridinyl]oxy]phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 168964398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).