1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C20H23F3N6O2 — CID 118381030

IUPAC1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(Nc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C(C)(C)O)ncc12)C(F)(F)F
InChIInChI=1S/C20H23F3N6O2/c1-11(20(21,22)23)25-17-13-10-24-15(9-14(13)28-29-17)26-18(30)27-16(19(2,3)31)12-7-5-4-6-8-12/h4-11,16,31H,1-3H3,(H2,25,28,29)(H2,24,26,27,30)/t11?,16-/m0/s1
InChIKeyCWEDXGHCUAQDBW-NBFOKTCDSA-N
MW436.44 g/mol
LogP3.95
Rot. Bonds6

About 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118381030) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118381030
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(Nc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C(C)(C)O)ncc12)C(F)(F)F
InChIInChI=1S/C20H23F3N6O2/c1-11(20(21,22)23)25-17-13-10-24-15(9-14(13)28-29-17)26-18(30)27-16(19(2,3)31)12-7-5-4-6-8-12/h4-11,16,31H,1-3H3,(H2,25,28,29)(H2,24,26,27,30)/t11?,16-/m0/s1
InChIKeyCWEDXGHCUAQDBW-NBFOKTCDSA-N
XLogP3.95
TPSA114.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118381030) is 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is CC(Nc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C(C)(C)O)ncc12)C(F)(F)F.
What is the InChIKey of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is CWEDXGHCUAQDBW-NBFOKTCDSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-11(20(21,22)23)25-17-13-10-24-15(9-14(13)28-29-17)26-18(30)27-16(19(2,3)31)12-7-5-4-6-8-12/h4-11,16,31H,1-3H3,(H2,25,28,29)(H2,24,26,27,30)/t11?,16-/m0/s1.
What are the key properties of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 436.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(1,1,1-trifluoropropan-2-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118381030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).