1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea

C18H16ClF2N9O2 — CID 118540112

IUPAC1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H16ClF2N9O2/c1-9(32-2)15-12(8-22-14-6-13(19)28-29(14)15)27-18(31)26-10-5-11(16(20)21)17(23-7-10)30-24-3-4-25-30/h3-9,16H,1-2H3,(H2,26,27,31)/t9-/m0/s1
InChIKeyLEGVLZATZSRIGB-VIFPVBQESA-N
MW463.84 g/mol
LogP3.65
Rot. Bonds6

About 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540112) has the molecular formula C18H16ClF2N9O2 and a molecular weight of 463.84 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540112
Molecular FormulaC18H16ClF2N9O2
Molecular Weight463.84 g/mol
Exact Mass463.11
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H16ClF2N9O2/c1-9(32-2)15-12(8-22-14-6-13(19)28-29(14)15)27-18(31)26-10-5-11(16(20)21)17(23-7-10)30-24-3-4-25-30/h3-9,16H,1-2H3,(H2,26,27,31)/t9-/m0/s1
InChIKeyLEGVLZATZSRIGB-VIFPVBQESA-N
XLogP3.65
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.84
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540112) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea is CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is LEGVLZATZSRIGB-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16ClF2N9O2/c1-9(32-2)15-12(8-22-14-6-13(19)28-29(14)15)27-18(31)26-10-5-11(16(20)21)17(23-7-10)30-24-3-4-25-30/h3-9,16H,1-2H3,(H2,26,27,31)/t9-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 463.84 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).