N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide

C25H26F2N4O2 — CID 168743294

IUPACN-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)c1ncc(C(=O)Nc2c(-c3cc(F)ccc3F)ccnc2[C@@H]2CCOC[C@H]2C)cn1
InChIInChI=1S/C25H26F2N4O2/c1-14(2)24-29-11-16(12-30-24)25(32)31-23-19(20-10-17(26)4-5-21(20)27)6-8-28-22(23)18-7-9-33-13-15(18)3/h4-6,8,10-12,14-15,18H,7,9,13H2,1-3H3,(H,31,32)/t15-,18-/m1/s1
InChIKeyHNMMJBNWPWCTJH-CRAIPNDOSA-N
MW452.51 g/mol
LogP5.33
Rot. Bonds5

About N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide

N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 168743294) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID168743294
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC NameN-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)c1ncc(C(=O)Nc2c(-c3cc(F)ccc3F)ccnc2[C@@H]2CCOC[C@H]2C)cn1
InChIInChI=1S/C25H26F2N4O2/c1-14(2)24-29-11-16(12-30-24)25(32)31-23-19(20-10-17(26)4-5-21(20)27)6-8-28-22(23)18-7-9-33-13-15(18)3/h4-6,8,10-12,14-15,18H,7,9,13H2,1-3H3,(H,31,32)/t15-,18-/m1/s1
InChIKeyHNMMJBNWPWCTJH-CRAIPNDOSA-N
XLogP5.33
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide (CID 168743294) is N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide is CC(C)c1ncc(C(=O)Nc2c(-c3cc(F)ccc3F)ccnc2[C@@H]2CCOC[C@H]2C)cn1.
What is the InChIKey of N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is HNMMJBNWPWCTJH-CRAIPNDOSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-14(2)24-29-11-16(12-30-24)25(32)31-23-19(20-10-17(26)4-5-21(20)27)6-8-28-22(23)18-7-9-33-13-15(18)3/h4-6,8,10-12,14-15,18H,7,9,13H2,1-3H3,(H,31,32)/t15-,18-/m1/s1.
What are the key properties of N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?
N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 168743294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).