(3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide

C25H31N5O3 — CID 90013026

IUPAC(3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESCC1CC1C(=O)N1CCC(Oc2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C25H31N5O3/c1-17-15-22(17)25(32)29-13-9-21(10-14-29)33-20-6-4-19(5-7-20)30(23-3-2-11-27-28-23)24(31)18-8-12-26-16-18/h2-7,11,17-18,21-22,26H,8-10,12-16H2,1H3/t17?,18-,22?/m0/s1
InChIKeyVPZRLFOLMMQZHC-DKTYTTGXSA-N
MW449.56 g/mol
LogP2.78
Rot. Bonds6

About (3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide

(3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide (PubChem CID 90013026) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
PubChem CID90013026
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESCC1CC1C(=O)N1CCC(Oc2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C25H31N5O3/c1-17-15-22(17)25(32)29-13-9-21(10-14-29)33-20-6-4-19(5-7-20)30(23-3-2-11-27-28-23)24(31)18-8-12-26-16-18/h2-7,11,17-18,21-22,26H,8-10,12-16H2,1H3/t17?,18-,22?/m0/s1
InChIKeyVPZRLFOLMMQZHC-DKTYTTGXSA-N
XLogP2.78
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide (CID 90013026) is (3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide is CC1CC1C(=O)N1CCC(Oc2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1.
What is the InChIKey of (3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is VPZRLFOLMMQZHC-DKTYTTGXSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17-15-22(17)25(32)29-13-9-21(10-14-29)33-20-6-4-19(5-7-20)30(23-3-2-11-27-28-23)24(31)18-8-12-26-16-18/h2-7,11,17-18,21-22,26H,8-10,12-16H2,1H3/t17?,18-,22?/m0/s1.
What are the key properties of (3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
(3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[1-(2-methylcyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90013026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).