N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

About N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (PubChem CID 154633649) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.

Molecular Properties

Compound Name	N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
PubChem CID	154633649
Molecular Formula	C27H27FN6O3S
Molecular Weight	534.62 g/mol
Exact Mass	534.18
IUPAC Name	N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
SMILES	N#CCC1(N2CC=C(c3cc(N(C=O)C4CC4)nc4[nH]ccc34)CC2)CN(S(=O)(=O)c2ccc(F)cc2)C1
InChI	InChI=1S/C27H27FN6O3S/c28-20-1-5-22(6-2-20)38(36,37)33-16-27(17-33,10-11-29)32-13-8-19(9-14-32)24-15-25(34(18-35)21-3-4-21)31-26-23(24)7-12-30-26/h1-2,5-8,12,15,18,21H,3-4,9-10,13-14,16-17H2,(H,30,31)
InChIKey	AOEOQESBEFTUAQ-UHFFFAOYSA-N
XLogP	3.27
TPSA	113.40 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?

The IUPAC name of N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (CID 154633649) is N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.

What is the SMILES notation for N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?

The canonical SMILES for N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is N#CCC1(N2CC=C(c3cc(N(C=O)C4CC4)nc4[nH]ccc34)CC2)CN(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?

The InChIKey is AOEOQESBEFTUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c28-20-1-5-22(6-2-20)38(36,37)33-16-27(17-33,10-11-29)32-13-8-19(9-14-32)24-15-25(34(18-35)21-3-4-21)31-26-23(24)7-12-30-26/h1-2,5-8,12,15,18,21H,3-4,9-10,13-14,16-17H2,(H,30,31).

What are the key properties of N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?

N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide has a molecular weight of 534.62 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[3-(cyanomethyl)-1-(4-fluorophenyl)sulfonylazetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is sourced from PubChem (CID 154633649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).