[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate

C22H19F2N9O3 — CID 162377994

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESCc1ncc(C(=O)Nc2ccc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)cn1
InChIInChI=1S/C22H19F2N9O3/c1-11(16-6-14(23)9-28-19(16)24)36-22(35)30-20-18(31-32-33(20)3)17-5-4-15(10-27-17)29-21(34)13-7-25-12(2)26-8-13/h4-11H,1-3H3,(H,29,34)(H,30,35)/t11-/m1/s1
InChIKeyPAYUWMXCUNEIDY-LLVKDONJSA-N
MW495.45 g/mol
LogP3.21
Rot. Bonds6

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 162377994) has the molecular formula C22H19F2N9O3 and a molecular weight of 495.45 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
PubChem CID162377994
Molecular FormulaC22H19F2N9O3
Molecular Weight495.45 g/mol
Exact Mass495.16
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESCc1ncc(C(=O)Nc2ccc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)cn1
InChIInChI=1S/C22H19F2N9O3/c1-11(16-6-14(23)9-28-19(16)24)36-22(35)30-20-18(31-32-33(20)3)17-5-4-15(10-27-17)29-21(34)13-7-25-12(2)26-8-13/h4-11H,1-3H3,(H,29,34)(H,30,35)/t11-/m1/s1
InChIKeyPAYUWMXCUNEIDY-LLVKDONJSA-N
XLogP3.21
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate (CID 162377994) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate is Cc1ncc(C(=O)Nc2ccc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)cn1.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?
The InChIKey is PAYUWMXCUNEIDY-LLVKDONJSA-N. The full InChI is InChI=1S/C22H19F2N9O3/c1-11(16-6-14(23)9-28-19(16)24)36-22(35)30-20-18(31-32-33(20)3)17-5-4-15(10-27-17)29-21(34)13-7-25-12(2)26-8-13/h4-11H,1-3H3,(H,29,34)(H,30,35)/t11-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 495.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-methylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).