4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide

C25H23F2N5O3 — CID 163707276

IUPAC4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide
SMILESCC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)CC(C)(C)C(N)=O)cnc23)c1
InChIInChI=1S/C25H23F2N5O3/c1-14(26)35-18-6-4-5-15(7-18)19-13-32(24-30-11-17(27)12-31-24)20-8-16(10-29-22(19)20)21(33)9-25(2,3)23(28)34/h4-8,10-14H,9H2,1-3H3,(H2,28,34)
InChIKeyPFMKHCVKCANTHG-UHFFFAOYSA-N
MW479.49 g/mol
LogP4.40
Rot. Bonds8

About 4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide

4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide (PubChem CID 163707276) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide
PubChem CID163707276
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide
SMILESCC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)CC(C)(C)C(N)=O)cnc23)c1
InChIInChI=1S/C25H23F2N5O3/c1-14(26)35-18-6-4-5-15(7-18)19-13-32(24-30-11-17(27)12-31-24)20-8-16(10-29-22(19)20)21(33)9-25(2,3)23(28)34/h4-8,10-14H,9H2,1-3H3,(H2,28,34)
InChIKeyPFMKHCVKCANTHG-UHFFFAOYSA-N
XLogP4.40
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-((3R,4S)-3-Fluoro-1-(2-(4-(trifluoromethoxy)phenyl)acetyl)piperidin-4-yloxy)-5-(1-methyl-1H-imidazol-4-yl)nicotinamide
CID 118167692
Bay 61-3606
CID 10200390
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106864
8-Oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
CID 139593670
Syk Inhibitor IV, BAY 61-3606
CID 52949496
(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24-pentazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),2(10),4,6,8,14(19),15,17,22,24-decaen-13-one
CID 89808125
5-(1-Methylimidazol-4-yl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxypyridine-3-carboxamide
CID 132014906
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-N-methyl-8-phenylimidazo[1,5-c]pyrimidine-1-carboxamide
CID 155580140
4-[3-[(6R,8aS)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76901604
4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90282970

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide?
The IUPAC name of 4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide (CID 163707276) is 4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide.
What is the SMILES notation for 4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide?
The canonical SMILES for 4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide is CC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)CC(C)(C)C(N)=O)cnc23)c1.
What is the InChIKey of 4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide?
The InChIKey is PFMKHCVKCANTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-14(26)35-18-6-4-5-15(7-18)19-13-32(24-30-11-17(27)12-31-24)20-8-16(10-29-22(19)20)21(33)9-25(2,3)23(28)34/h4-8,10-14H,9H2,1-3H3,(H2,28,34).
What are the key properties of 4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide?
4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide has a molecular weight of 479.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide is sourced from PubChem (CID 163707276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).