1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C23H22F2N6O3 — CID 118169008

IUPAC1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](COC(F)F)c4ccccc4)nc(CO)c23)ccn1
InChIInChI=1S/C23H22F2N6O3/c1-13-9-15(7-8-26-13)21-20-16(30-31-21)10-19(27-17(20)11-32)29-23(33)28-18(12-34-22(24)25)14-5-3-2-4-6-14/h2-10,18,22,32H,11-12H2,1H3,(H,30,31)(H2,27,28,29,33)/t18-/m1/s1
InChIKeyQSOAMRPOYDJKIZ-GOSISDBHSA-N
MW468.46 g/mol
LogP3.92
Rot. Bonds8

About 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118169008) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118169008
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](COC(F)F)c4ccccc4)nc(CO)c23)ccn1
InChIInChI=1S/C23H22F2N6O3/c1-13-9-15(7-8-26-13)21-20-16(30-31-21)10-19(27-17(20)11-32)29-23(33)28-18(12-34-22(24)25)14-5-3-2-4-6-14/h2-10,18,22,32H,11-12H2,1H3,(H,30,31)(H2,27,28,29,33)/t18-/m1/s1
InChIKeyQSOAMRPOYDJKIZ-GOSISDBHSA-N
XLogP3.92
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118169008) is 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](COC(F)F)c4ccccc4)nc(CO)c23)ccn1.
What is the InChIKey of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is QSOAMRPOYDJKIZ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-13-9-15(7-8-26-13)21-20-16(30-31-21)10-19(27-17(20)11-32)29-23(33)28-18(12-34-22(24)25)14-5-3-2-4-6-14/h2-10,18,22,32H,11-12H2,1H3,(H,30,31)(H2,27,28,29,33)/t18-/m1/s1.
What are the key properties of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 468.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[4-(hydroxymethyl)-3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118169008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).