3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea

C24H30F3N5O2 — CID 174220129

IUPAC3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea
SMILESCCN(C(=O)NC(CN(C)C)C(F)(F)F)C(C)c1cccc(-c2cc(OC)n3nccc3c2)c1
InChIInChI=1S/C24H30F3N5O2/c1-6-31(23(33)29-21(15-30(3)4)24(25,26)27)16(2)17-8-7-9-18(12-17)19-13-20-10-11-28-32(20)22(14-19)34-5/h7-14,16,21H,6,15H2,1-5H3,(H,29,33)
InChIKeyKIJPWMFVDKQKGB-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.59
Rot. Bonds8

About 3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea

3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea (PubChem CID 174220129) has the molecular formula C24H30F3N5O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea
PubChem CID174220129
Molecular FormulaC24H30F3N5O2
Molecular Weight477.53 g/mol
Exact Mass477.24
IUPAC Name3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea
SMILESCCN(C(=O)NC(CN(C)C)C(F)(F)F)C(C)c1cccc(-c2cc(OC)n3nccc3c2)c1
InChIInChI=1S/C24H30F3N5O2/c1-6-31(23(33)29-21(15-30(3)4)24(25,26)27)16(2)17-8-7-9-18(12-17)19-13-20-10-11-28-32(20)22(14-19)34-5/h7-14,16,21H,6,15H2,1-5H3,(H,29,33)
InChIKeyKIJPWMFVDKQKGB-UHFFFAOYSA-N
XLogP4.59
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)-1-[2,2,2-trifluoro-1-[5-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)-6-methylsulfanyl-3-pyridinyl]ethyl]urea
CID 174220455
1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
CID 164536441
3-[[ethyl-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluoro-N,N-dimethylbutanamide
CID 174220194
3-[[ethyl-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]carbamoyl]amino]-4,4,4-trifluorobutanoic acid
CID 164536502
1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluoro-3-isocyanopropan-2-yl)urea
CID 171401193
3-[2-(dimethylamino)-3,3,3-trifluoropropyl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]urea
CID 171401144
1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(1,1,1-trifluorobut-3-en-2-yl)urea
CID 174220560
1-(2,2-difluoroethyl)-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
CID 164536343
1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluoro-5-methylhexan-3-yl)urea
CID 174220519
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea
CID 167117094
1-ethyl-1-[1-(3-methoxyphenyl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 78886119
3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
CID 174220142

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea?
The IUPAC name of 3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea (CID 174220129) is 3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea.
What is the SMILES notation for 3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea?
The canonical SMILES for 3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea is CCN(C(=O)NC(CN(C)C)C(F)(F)F)C(C)c1cccc(-c2cc(OC)n3nccc3c2)c1.
What is the InChIKey of 3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea?
The InChIKey is KIJPWMFVDKQKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O2/c1-6-31(23(33)29-21(15-30(3)4)24(25,26)27)16(2)17-8-7-9-18(12-17)19-13-20-10-11-28-32(20)22(14-19)34-5/h7-14,16,21H,6,15H2,1-5H3,(H,29,33).
What are the key properties of 3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea?
3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea has a molecular weight of 477.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[1-[3-(7-methoxypyrazolo[1,5-a]pyridin-5-yl)phenyl]ethyl]urea is sourced from PubChem (CID 174220129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).