N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide

C27H35N5O2 — CID 165403937

IUPACN-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(-c2ccc(N[C@H]3C[C@@H]4CN[C@@H](CC5CCOCC5)[C@H]4C3)nn2)c1)C1CC1
InChIInChI=1S/C27H35N5O2/c33-27(18-4-5-18)30-21-3-1-2-19(13-21)24-6-7-26(32-31-24)29-22-14-20-16-28-25(23(20)15-22)12-17-8-10-34-11-9-17/h1-3,6-7,13,17-18,20,22-23,25,28H,4-5,8-12,14-16H2,(H,29,32)(H,30,33)/t20-,22+,23+,25+/m1/s1
InChIKeyUPCVYKYYQNOIQI-GIQJJWITSA-N
MW461.61 g/mol
LogP4.09
Rot. Bonds7

About N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide

N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide (PubChem CID 165403937) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide
PubChem CID165403937
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC NameN-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(-c2ccc(N[C@H]3C[C@@H]4CN[C@@H](CC5CCOCC5)[C@H]4C3)nn2)c1)C1CC1
InChIInChI=1S/C27H35N5O2/c33-27(18-4-5-18)30-21-3-1-2-19(13-21)24-6-7-26(32-31-24)29-22-14-20-16-28-25(23(20)15-22)12-17-8-10-34-11-9-17/h1-3,6-7,13,17-18,20,22-23,25,28H,4-5,8-12,14-16H2,(H,29,32)(H,30,33)/t20-,22+,23+,25+/m1/s1
InChIKeyUPCVYKYYQNOIQI-GIQJJWITSA-N
XLogP4.09
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

5-[6-[[(3S,3aS,5S,6aS)-3-(cyclohexylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-1-methylpyridin-2-one
CID 163370158
N-(3-fluorophenyl)-3-[(6-phenylpyridazin-3-yl)amino]cyclopentane-1-carboxamide
CID 167404166
N-[3-(1H-pyrazol-4-yl)phenyl]cyclopropanecarboxamide
CID 166188841
4-[6-[[(3aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-3-fluorobenzamide
CID 165403968
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]oxane-4-carboxamide
CID 71856405
N-[3-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclopropanecarboxamide
CID 154862591
(3aR,6aS)-N-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 142563520
methane;4-(oxan-4-yl)-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 158312980
N-[3-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide
CID 51337572
N-[3-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]cyclopropanecarboxamide
CID 122284189
5-(4-fluorophenyl)-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]pyrazolidine-3-carboxamide
CID 75118128
N-[3-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-2-ylpyrimidin-4-yl]phenyl]piperidine-4-carboxamide
CID 174523676

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide (CID 165403937) is N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide is O=C(Nc1cccc(-c2ccc(N[C@H]3C[C@@H]4CN[C@@H](CC5CCOCC5)[C@H]4C3)nn2)c1)C1CC1.
What is the InChIKey of N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is UPCVYKYYQNOIQI-GIQJJWITSA-N. The full InChI is InChI=1S/C27H35N5O2/c33-27(18-4-5-18)30-21-3-1-2-19(13-21)24-6-7-26(32-31-24)29-22-14-20-16-28-25(23(20)15-22)12-17-8-10-34-11-9-17/h1-3,6-7,13,17-18,20,22-23,25,28H,4-5,8-12,14-16H2,(H,29,32)(H,30,33)/t20-,22+,23+,25+/m1/s1.
What are the key properties of N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide?
N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 165403937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).