N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C28H32F5N5O2 — CID 175791534

IUPACN-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C28H32F5N5O2/c29-22-12-20(35-26(39)27(5-6-27)28(31,32)33)11-21(25(22)30)23-1-2-24(37-36-23)34-19-9-17-14-38(15-18(17)10-19)13-16-3-7-40-8-4-16/h1-2,11-12,16-19H,3-10,13-15H2,(H,34,37)(H,35,39)/t17-,18+,19?
InChIKeyCKWIGMDSIQVQTH-DFNIBXOVSA-N
MW565.59 g/mol
LogP5.25
Rot. Bonds7

About N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 175791534) has the molecular formula C28H32F5N5O2 and a molecular weight of 565.59 g/mol. Its IUPAC name is N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID175791534
Molecular FormulaC28H32F5N5O2
Molecular Weight565.59 g/mol
Exact Mass565.25
IUPAC NameN-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C28H32F5N5O2/c29-22-12-20(35-26(39)27(5-6-27)28(31,32)33)11-21(25(22)30)23-1-2-24(37-36-23)34-19-9-17-14-38(15-18(17)10-19)13-16-3-7-40-8-4-16/h1-2,11-12,16-19H,3-10,13-15H2,(H,34,37)(H,35,39)/t17-,18+,19?
InChIKeyCKWIGMDSIQVQTH-DFNIBXOVSA-N
XLogP5.25
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 175791534) is N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(Nc1cc(F)c(F)c(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is CKWIGMDSIQVQTH-DFNIBXOVSA-N. The full InChI is InChI=1S/C28H32F5N5O2/c29-22-12-20(35-26(39)27(5-6-27)28(31,32)33)11-21(25(22)30)23-1-2-24(37-36-23)34-19-9-17-14-38(15-18(17)10-19)13-16-3-7-40-8-4-16/h1-2,11-12,16-19H,3-10,13-15H2,(H,34,37)(H,35,39)/t17-,18+,19?.
What are the key properties of N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 565.59 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 175791534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).