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

C20H22F2N6O3 — CID 118380986

IUPAC1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
SMILESO=C(Nc1cc2[nH]nc(N3CCOCC3)c2cn1)N[C@H](COC(F)F)c1ccccc1
InChIInChI=1S/C20H22F2N6O3/c21-19(22)31-12-16(13-4-2-1-3-5-13)24-20(29)25-17-10-15-14(11-23-17)18(27-26-15)28-6-8-30-9-7-28/h1-5,10-11,16,19H,6-9,12H2,(H,26,27)(H2,23,24,25,29)/t16-/m1/s1
InChIKeyJPJMWKUWXZAWFV-MRXNPFEDSA-N
MW432.43 g/mol
LogP2.90
Rot. Bonds7

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

1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (PubChem CID 118380986) has the molecular formula C20H22F2N6O3 and a molecular weight of 432.43 g/mol. Its IUPAC name is 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.

Molecular Properties

Compound Name1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
PubChem CID118380986
Molecular FormulaC20H22F2N6O3
Molecular Weight432.43 g/mol
Exact Mass432.17
IUPAC Name1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
SMILESO=C(Nc1cc2[nH]nc(N3CCOCC3)c2cn1)N[C@H](COC(F)F)c1ccccc1
InChIInChI=1S/C20H22F2N6O3/c21-19(22)31-12-16(13-4-2-1-3-5-13)24-20(29)25-17-10-15-14(11-23-17)18(27-26-15)28-6-8-30-9-7-28/h1-5,10-11,16,19H,6-9,12H2,(H,26,27)(H2,23,24,25,29)/t16-/m1/s1
InChIKeyJPJMWKUWXZAWFV-MRXNPFEDSA-N
XLogP2.90
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The IUPAC name of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (CID 118380986) is 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.
What is the SMILES notation for 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The canonical SMILES for 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is O=C(Nc1cc2[nH]nc(N3CCOCC3)c2cn1)N[C@H](COC(F)F)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The InChIKey is JPJMWKUWXZAWFV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22F2N6O3/c21-19(22)31-12-16(13-4-2-1-3-5-13)24-20(29)25-17-10-15-14(11-23-17)18(27-26-15)28-6-8-30-9-7-28/h1-5,10-11,16,19H,6-9,12H2,(H,26,27)(H2,23,24,25,29)/t16-/m1/s1.
What are the key properties of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea has a molecular weight of 432.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-(3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is sourced from PubChem (CID 118380986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).