N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

C23H26F3N7O2 — CID 118139150

IUPACN-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc(CNC(=O)N3CC(OC(C)C)C3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H26F3N7O2/c1-13(2)35-17-11-33(12-17)22(34)28-9-16-5-4-15(8-18(16)23(24,25)26)19-6-7-27-21(30-19)31-20-10-29-32-14(20)3/h4-8,10,13,17H,9,11-12H2,1-3H3,(H,28,34)(H,29,32)(H,27,30,31)
InChIKeySUIWMCPMSKZBJZ-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.26
Rot. Bonds7

About N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 118139150) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID118139150
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC NameN-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc(CNC(=O)N3CC(OC(C)C)C3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H26F3N7O2/c1-13(2)35-17-11-33(12-17)22(34)28-9-16-5-4-15(8-18(16)23(24,25)26)19-6-7-27-21(30-19)31-20-10-29-32-14(20)3/h4-8,10,13,17H,9,11-12H2,1-3H3,(H,28,34)(H,29,32)(H,27,30,31)
InChIKeySUIWMCPMSKZBJZ-UHFFFAOYSA-N
XLogP4.26
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 118139150) is N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is Cc1[nH]ncc1Nc1nccc(-c2ccc(CNC(=O)N3CC(OC(C)C)C3)c(C(F)(F)F)c2)n1.
What is the InChIKey of N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is SUIWMCPMSKZBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-13(2)35-17-11-33(12-17)22(34)28-9-16-5-4-15(8-18(16)23(24,25)26)19-6-7-27-21(30-19)31-20-10-29-32-14(20)3/h4-8,10,13,17H,9,11-12H2,1-3H3,(H,28,34)(H,29,32)(H,27,30,31).
What are the key properties of N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 118139150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).