1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

C22H18ClF3N6O2 — CID 118540231

IUPAC1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESC[C@H](OCc1ccccc1)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C22H18ClF3N6O2/c1-13(34-12-14-5-3-2-4-6-14)20-16(11-28-19-10-18(23)31-32(19)20)30-21(33)29-15-7-8-27-17(9-15)22(24,25)26/h2-11,13H,12H2,1H3,(H2,27,29,30,33)/t13-/m0/s1
InChIKeyXNXOHOYQYJHMHD-ZDUSSCGKSA-N
MW490.87 g/mol
LogP5.72
Rot. Bonds6

About 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 118540231) has the molecular formula C22H18ClF3N6O2 and a molecular weight of 490.87 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID118540231
Molecular FormulaC22H18ClF3N6O2
Molecular Weight490.87 g/mol
Exact Mass490.11
IUPAC Name1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESC[C@H](OCc1ccccc1)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C22H18ClF3N6O2/c1-13(34-12-14-5-3-2-4-6-14)20-16(11-28-19-10-18(23)31-32(19)20)30-21(33)29-15-7-8-27-17(9-15)22(24,25)26/h2-11,13H,12H2,1H3,(H2,27,29,30,33)/t13-/m0/s1
InChIKeyXNXOHOYQYJHMHD-ZDUSSCGKSA-N
XLogP5.72
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.87
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 129072285
CID 129072285
CID 44138092
CID 44138092
CID 53236823
CID 53236823
CID 102004312
CID 102004312
CID 118540057
CID 118540057
CID 118540215
CID 118540215
CID 129072223
CID 129072223
CID 129072335
CID 129072335
CID 129072337
CID 129072337
CID 155560620
CID 155560620
CID 127050189
CID 127050189
CID 127050761
CID 127050761

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 118540231) is 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is C[C@H](OCc1ccccc1)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is XNXOHOYQYJHMHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18ClF3N6O2/c1-13(34-12-14-5-3-2-4-6-14)20-16(11-28-19-10-18(23)31-32(19)20)30-21(33)29-15-7-8-27-17(9-15)22(24,25)26/h2-11,13H,12H2,1H3,(H2,27,29,30,33)/t13-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 490.87 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 118540231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).