(3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide

C25H29N5O2 — CID 90012296

IUPAC(3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESC#CCCC(=O)N1CCC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C25H29N5O2/c1-2-3-6-24(31)29-16-12-20(13-17-29)19-7-9-22(10-8-19)30(23-5-4-14-27-28-23)25(32)21-11-15-26-18-21/h1,4-5,7-10,14,20-21,26H,3,6,11-13,15-18H2/t21-/m0/s1
InChIKeyPSILWZFTRPAUTQ-NRFANRHFSA-N
MW431.54 g/mol
LogP2.87
Rot. Bonds6

About (3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide

(3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide (PubChem CID 90012296) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
PubChem CID90012296
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name(3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
SMILESC#CCCC(=O)N1CCC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C25H29N5O2/c1-2-3-6-24(31)29-16-12-20(13-17-29)19-7-9-22(10-8-19)30(23-5-4-14-27-28-23)25(32)21-11-15-26-18-21/h1,4-5,7-10,14,20-21,26H,3,6,11-13,15-18H2/t21-/m0/s1
InChIKeyPSILWZFTRPAUTQ-NRFANRHFSA-N
XLogP2.87
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide (CID 90012296) is (3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide is C#CCCC(=O)N1CCC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1.
What is the InChIKey of (3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is PSILWZFTRPAUTQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-2-3-6-24(31)29-16-12-20(13-17-29)19-7-9-22(10-8-19)30(23-5-4-14-27-28-23)25(32)21-11-15-26-18-21/h1,4-5,7-10,14,20-21,26H,3,6,11-13,15-18H2/t21-/m0/s1.
What are the key properties of (3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide?
(3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90012296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).