N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide

About N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide

N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide (PubChem CID 176647786) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide.

Molecular Properties

Compound Name	N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide
PubChem CID	176647786
Molecular Formula	C23H26FN7O2
Molecular Weight	451.51 g/mol
Exact Mass	451.21
IUPAC Name	N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide
SMILES	[H]/N=C/c1c(-c2ccc(NC(=O)CC)cc2F)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChI	InChI=1S/C23H26FN7O2/c1-3-22(32)27-15-4-5-16(19(24)10-15)17-11-21(31-8-9-33-13-14(31)2)29-23(18(17)12-25)28-20-6-7-26-30-20/h4-7,10-12,14,25H,3,8-9,13H2,1-2H3,(H,27,32)(H2,26,28,29,30)/b25-12+/t14-/m1/s1
InChIKey	GHIWHGUDZYBECK-KWRYHKOTSA-N
XLogP	3.93
TPSA	119.02 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide?

The IUPAC name of N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide (CID 176647786) is N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide.

What is the SMILES notation for N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide?

The canonical SMILES for N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide is [H]/N=C/c1c(-c2ccc(NC(=O)CC)cc2F)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

What is the InChIKey of N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide?

The InChIKey is GHIWHGUDZYBECK-KWRYHKOTSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-3-22(32)27-15-4-5-16(19(24)10-15)17-11-21(31-8-9-33-13-14(31)2)29-23(18(17)12-25)28-20-6-7-26-30-20/h4-7,10-12,14,25H,3,8-9,13H2,1-2H3,(H,27,32)(H2,26,28,29,30)/b25-12+/t14-/m1/s1.

What are the key properties of N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide?

N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide has a molecular weight of 451.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 176647786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).