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

C19H21F2N5O3 — CID 118169005

IUPAC1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2n[nH]c(C(F)F)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C19H21F2N5O3/c1-19(2,29)16(10-6-4-3-5-7-10)24-18(28)23-13-8-11-14(12(9-27)22-13)15(17(20)21)26-25-11/h3-8,16-17,27,29H,9H2,1-2H3,(H,25,26)(H2,22,23,24,28)/t16-/m0/s1
InChIKeyXMGQHFFRYLIBLP-INIZCTEOSA-N
MW405.41 g/mol
LogP3.02
Rot. Bonds6

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

1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (PubChem CID 118169005) has the molecular formula C19H21F2N5O3 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
PubChem CID118169005
Molecular FormulaC19H21F2N5O3
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2n[nH]c(C(F)F)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C19H21F2N5O3/c1-19(2,29)16(10-6-4-3-5-7-10)24-18(28)23-13-8-11-14(12(9-27)22-13)15(17(20)21)26-25-11/h3-8,16-17,27,29H,9H2,1-2H3,(H,25,26)(H2,22,23,24,28)/t16-/m0/s1
InChIKeyXMGQHFFRYLIBLP-INIZCTEOSA-N
XLogP3.02
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
The IUPAC name of 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (CID 118169005) is 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
The canonical SMILES for 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2n[nH]c(C(F)F)c2c(CO)n1)c1ccccc1.
What is the InChIKey of 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
The InChIKey is XMGQHFFRYLIBLP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21F2N5O3/c1-19(2,29)16(10-6-4-3-5-7-10)24-18(28)23-13-8-11-14(12(9-27)22-13)15(17(20)21)26-25-11/h3-8,16-17,27,29H,9H2,1-2H3,(H,25,26)(H2,22,23,24,28)/t16-/m0/s1.
What are the key properties of 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea has a molecular weight of 405.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is sourced from PubChem (CID 118169005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).