1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

About 1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 67335768) has the molecular formula C27H24F3N5O5 and a molecular weight of 555.51 g/mol. Its IUPAC name is 1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name	1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID	67335768
Molecular Formula	C27H24F3N5O5
Molecular Weight	555.51 g/mol
Exact Mass	555.17
IUPAC Name	1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES	NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2cc(F)c(Oc3ccnc(NC(=O)N4CC[C@H](O)C4)c3)cc2F)CC1
InChI	InChI=1S/C27H24F3N5O5/c28-15-1-3-16(4-2-15)35(25(38)27(7-8-27)24(31)37)21-12-20(30)22(13-19(21)29)40-18-5-9-32-23(11-18)33-26(39)34-10-6-17(36)14-34/h1-5,9,11-13,17,36H,6-8,10,14H2,(H2,31,37)(H,32,33,39)/t17-/m0/s1
InChIKey	GQNLDOJSZUDFRL-KRWDZBQOSA-N
XLogP	3.82
TPSA	138.09 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 67335768) is 1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2cc(F)c(Oc3ccnc(NC(=O)N4CC[C@H](O)C4)c3)cc2F)CC1.

What is the InChIKey of 1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is GQNLDOJSZUDFRL-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24F3N5O5/c28-15-1-3-16(4-2-15)35(25(38)27(7-8-27)24(31)37)21-12-20(30)22(13-19(21)29)40-18-5-9-32-23(11-18)33-26(39)34-10-6-17(36)14-34/h1-5,9,11-13,17,36H,6-8,10,14H2,(H2,31,37)(H,32,33,39)/t17-/m0/s1.

What are the key properties of 1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 555.51 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[2,5-difluoro-4-[[2-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67335768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).