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

C24H19ClF3N9O2 — CID 118540077

IUPAC1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESC[C@@H](OCc1ccccc1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C24H19ClF3N9O2/c1-14(39-13-15-5-3-2-4-6-15)21-18(12-29-20-10-19(25)35-36(20)21)34-23(38)33-16-9-17(24(26,27)28)22(30-11-16)37-31-7-8-32-37/h2-12,14H,13H2,1H3,(H2,33,34,38)/t14-/m1/s1
InChIKeyIHEOYUFHWMKURA-CQSZACIVSA-N
MW557.92 g/mol
LogP5.30
Rot. Bonds7

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

1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 118540077) has the molecular formula C24H19ClF3N9O2 and a molecular weight of 557.92 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID118540077
Molecular FormulaC24H19ClF3N9O2
Molecular Weight557.92 g/mol
Exact Mass557.13
IUPAC Name1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESC[C@@H](OCc1ccccc1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C24H19ClF3N9O2/c1-14(39-13-15-5-3-2-4-6-15)21-18(12-29-20-10-19(25)35-36(20)21)34-23(38)33-16-9-17(24(26,27)28)22(30-11-16)37-31-7-8-32-37/h2-12,14H,13H2,1H3,(H2,33,34,38)/t14-/m1/s1
InChIKeyIHEOYUFHWMKURA-CQSZACIVSA-N
XLogP5.30
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.92
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 118540077) is 1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is C[C@@H](OCc1ccccc1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is IHEOYUFHWMKURA-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19ClF3N9O2/c1-14(39-13-15-5-3-2-4-6-15)21-18(12-29-20-10-19(25)35-36(20)21)34-23(38)33-16-9-17(24(26,27)28)22(30-11-16)37-31-7-8-32-37/h2-12,14H,13H2,1H3,(H2,33,34,38)/t14-/m1/s1.
What are the key properties of 1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 557.92 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 118540077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).