N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide

C22H20F3N5O3 — CID 175896208

IUPACN-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide
SMILESCCOc1ncc(C(=O)Nc2c(-c3ncccc3F)ccnc2[C@H]2CCC(F)(F)CO2)cn1
InChIInChI=1S/C22H20F3N5O3/c1-2-32-21-28-10-13(11-29-21)20(31)30-18-14(17-15(23)4-3-8-26-17)6-9-27-19(18)16-5-7-22(24,25)12-33-16/h3-4,6,8-11,16H,2,5,7,12H2,1H3,(H,30,31)/t16-/m1/s1
InChIKeyCSMCULJQYSZFAZ-MRXNPFEDSA-N
MW459.43 g/mol
LogP4.21
Rot. Bonds6

About N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide

N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide (PubChem CID 175896208) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide
PubChem CID175896208
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC NameN-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide
SMILESCCOc1ncc(C(=O)Nc2c(-c3ncccc3F)ccnc2[C@H]2CCC(F)(F)CO2)cn1
InChIInChI=1S/C22H20F3N5O3/c1-2-32-21-28-10-13(11-29-21)20(31)30-18-14(17-15(23)4-3-8-26-17)6-9-27-19(18)16-5-7-22(24,25)12-33-16/h3-4,6,8-11,16H,2,5,7,12H2,1H3,(H,30,31)/t16-/m1/s1
InChIKeyCSMCULJQYSZFAZ-MRXNPFEDSA-N
XLogP4.21
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide?
The IUPAC name of N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide (CID 175896208) is N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide is CCOc1ncc(C(=O)Nc2c(-c3ncccc3F)ccnc2[C@H]2CCC(F)(F)CO2)cn1.
What is the InChIKey of N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide?
The InChIKey is CSMCULJQYSZFAZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-2-32-21-28-10-13(11-29-21)20(31)30-18-14(17-15(23)4-3-8-26-17)6-9-27-19(18)16-5-7-22(24,25)12-33-16/h3-4,6,8-11,16H,2,5,7,12H2,1H3,(H,30,31)/t16-/m1/s1.
What are the key properties of N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide?
N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide has a molecular weight of 459.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide is sourced from PubChem (CID 175896208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).