1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C25H26FN5O2 — CID 118184014

IUPAC1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(C)(C)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C25H26FN5O2/c1-25(2,3)23(16-7-5-4-6-8-16)29-24(33)28-20-13-18-21(19(14-32)27-20)22(31-30-18)15-9-11-17(26)12-10-15/h4-13,23,32H,14H2,1-3H3,(H,30,31)(H2,27,28,29,33)/t23-/m0/s1
InChIKeyYBBDSFLRJGRSTA-QHCPKHFHSA-N
MW447.51 g/mol
LogP5.17
Rot. Bonds5

About 1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118184014) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118184014
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(C)(C)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C25H26FN5O2/c1-25(2,3)23(16-7-5-4-6-8-16)29-24(33)28-20-13-18-21(19(14-32)27-20)22(31-30-18)15-9-11-17(26)12-10-15/h4-13,23,32H,14H2,1-3H3,(H,30,31)(H2,27,28,29,33)/t23-/m0/s1
InChIKeyYBBDSFLRJGRSTA-QHCPKHFHSA-N
XLogP5.17
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118184014) is 1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is CC(C)(C)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccccc1.
What is the InChIKey of 1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is YBBDSFLRJGRSTA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-25(2,3)23(16-7-5-4-6-8-16)29-24(33)28-20-13-18-21(19(14-32)27-20)22(31-30-18)15-9-11-17(26)12-10-15/h4-13,23,32H,14H2,1-3H3,(H,30,31)(H2,27,28,29,33)/t23-/m0/s1.
What are the key properties of 1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 447.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118184014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).