1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea

C21H20ClF3N6O2 — CID 86581707

IUPAC1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
SMILESCc1c(NC(=O)Nc2cnc(N3CCOCC3)c(Cl)c2)cnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N6O2/c1-13-18(12-27-31(13)16-4-2-14(3-5-16)21(23,24)25)29-20(32)28-15-10-17(22)19(26-11-15)30-6-8-33-9-7-30/h2-5,10-12H,6-9H2,1H3,(H2,28,29,32)
InChIKeyHDNVPLVFNJIDER-UHFFFAOYSA-N
MW480.88 g/mol
LogP4.73
Rot. Bonds4

About 1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea

1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea (PubChem CID 86581707) has the molecular formula C21H20ClF3N6O2 and a molecular weight of 480.88 g/mol. Its IUPAC name is 1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
PubChem CID86581707
Molecular FormulaC21H20ClF3N6O2
Molecular Weight480.88 g/mol
Exact Mass480.13
IUPAC Name1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
SMILESCc1c(NC(=O)Nc2cnc(N3CCOCC3)c(Cl)c2)cnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N6O2/c1-13-18(12-27-31(13)16-4-2-14(3-5-16)21(23,24)25)29-20(32)28-15-10-17(22)19(26-11-15)30-6-8-33-9-7-30/h2-5,10-12H,6-9H2,1H3,(H2,28,29,32)
InChIKeyHDNVPLVFNJIDER-UHFFFAOYSA-N
XLogP4.73
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.88
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

BI-1935
CID 57861407
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(morpholin-4-yl)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25074313
N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475625
N-[3-[[[5-chloro-2-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475635
N-[3-[[[5-chloro-2-[[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475637
N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475652
N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475655
N-[3-[[[5-chloro-2-[[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475657
US20240018122, Example 11
CID 168072479
Tinengotinib
CID 137279257
3-(4-morpholinyl)-4-(2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1-pyrazolecarboxamide
CID 1482268
(S)-1-ethyl-3-(4-(1-methyl-7-(3-methylmorpholino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl)urea
CID 51039139

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
The IUPAC name of 1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea (CID 86581707) is 1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea is Cc1c(NC(=O)Nc2cnc(N3CCOCC3)c(Cl)c2)cnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
The InChIKey is HDNVPLVFNJIDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O2/c1-13-18(12-27-31(13)16-4-2-14(3-5-16)21(23,24)25)29-20(32)28-15-10-17(22)19(26-11-15)30-6-8-33-9-7-30/h2-5,10-12H,6-9H2,1H3,(H2,28,29,32).
What are the key properties of 1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea?
1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea has a molecular weight of 480.88 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-morpholin-4-yl-3-pyridinyl)-3-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]urea is sourced from PubChem (CID 86581707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).