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

C19H20F3N5O3 — CID 118168973

IUPAC1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2n[nH]c(C(F)F)c2c(CO)n1)c1ccc(F)cc1
InChIInChI=1S/C19H20F3N5O3/c1-19(2,30)16(9-3-5-10(20)6-4-9)25-18(29)24-13-7-11-14(12(8-28)23-13)15(17(21)22)27-26-11/h3-7,16-17,28,30H,8H2,1-2H3,(H,26,27)(H2,23,24,25,29)/t16-/m0/s1
InChIKeyYFAAGENQVMNIKI-INIZCTEOSA-N
MW423.40 g/mol
LogP3.16
Rot. Bonds6

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

1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea (PubChem CID 118168973) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea
PubChem CID118168973
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2n[nH]c(C(F)F)c2c(CO)n1)c1ccc(F)cc1
InChIInChI=1S/C19H20F3N5O3/c1-19(2,30)16(9-3-5-10(20)6-4-9)25-18(29)24-13-7-11-14(12(8-28)23-13)15(17(21)22)27-26-11/h3-7,16-17,28,30H,8H2,1-2H3,(H,26,27)(H2,23,24,25,29)/t16-/m0/s1
InChIKeyYFAAGENQVMNIKI-INIZCTEOSA-N
XLogP3.16
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.16
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)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
The IUPAC name of 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea (CID 118168973) is 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
The canonical SMILES for 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2n[nH]c(C(F)F)c2c(CO)n1)c1ccc(F)cc1.
What is the InChIKey of 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
The InChIKey is YFAAGENQVMNIKI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-19(2,30)16(9-3-5-10(20)6-4-9)25-18(29)24-13-7-11-14(12(8-28)23-13)15(17(21)22)27-26-11/h3-7,16-17,28,30H,8H2,1-2H3,(H,26,27)(H2,23,24,25,29)/t16-/m0/s1.
What are the key properties of 1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
1-[3-(difluoromethyl)-4-(hydroxymethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea has a molecular weight of 423.40 g/mol, XLogP of 3.16, 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)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea is sourced from PubChem (CID 118168973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).