1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea

C33H28N6O2 — CID 44528931

IUPAC1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
SMILESN[C@@H](COc1cccc2c(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccccc4)c3)nn12)c1ccccc1
InChIInChI=1S/C33H28N6O2/c34-28(23-9-3-1-4-10-23)22-41-30-16-8-15-29-31(24-17-19-35-20-18-24)32(38-39(29)30)25-11-7-14-27(21-25)37-33(40)36-26-12-5-2-6-13-26/h1-21,28H,22,34H2,(H2,36,37,40)/t28-/m0/s1
InChIKeyVCZQYQIDCQEPNR-NDEPHWFRSA-N
MW540.63 g/mol
LogP6.79
Rot. Bonds8

About 1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea

1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea (PubChem CID 44528931) has the molecular formula C33H28N6O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
PubChem CID44528931
Molecular FormulaC33H28N6O2
Molecular Weight540.63 g/mol
Exact Mass540.23
IUPAC Name1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
SMILESN[C@@H](COc1cccc2c(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccccc4)c3)nn12)c1ccccc1
InChIInChI=1S/C33H28N6O2/c34-28(23-9-3-1-4-10-23)22-41-30-16-8-15-29-31(24-17-19-35-20-18-24)32(38-39(29)30)25-11-7-14-27(21-25)37-33(40)36-26-12-5-2-6-13-26/h1-21,28H,22,34H2,(H2,36,37,40)/t28-/m0/s1
InChIKeyVCZQYQIDCQEPNR-NDEPHWFRSA-N
XLogP6.79
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea (CID 44528931) is 1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea is N[C@@H](COc1cccc2c(-c3ccncc3)c(-c3cccc(NC(=O)Nc4ccccc4)c3)nn12)c1ccccc1.
What is the InChIKey of 1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
The InChIKey is VCZQYQIDCQEPNR-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H28N6O2/c34-28(23-9-3-1-4-10-23)22-41-30-16-8-15-29-31(24-17-19-35-20-18-24)32(38-39(29)30)25-11-7-14-27(21-25)37-33(40)36-26-12-5-2-6-13-26/h1-21,28H,22,34H2,(H2,36,37,40)/t28-/m0/s1.
What are the key properties of 1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea?
1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea has a molecular weight of 540.63 g/mol, XLogP of 6.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[(2R)-2-amino-2-phenylethoxy]-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 44528931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).