(1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C28H28F2N8O3 — CID 139413918

IUPAC(1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCNC(=O)N1C[C@@H]2C[C@H]1CN2c1c(NC(=O)c2ccnc(-c3c(F)cccc3OC)n2)cc(F)c2c1cnn2C
InChIInChI=1S/C28H28F2N8O3/c1-4-31-28(40)38-14-15-10-16(38)13-37(15)25-17-12-33-36(2)24(17)19(30)11-21(25)35-27(39)20-8-9-32-26(34-20)23-18(29)6-5-7-22(23)41-3/h5-9,11-12,15-16H,4,10,13-14H2,1-3H3,(H,31,40)(H,35,39)/t15-,16-/m0/s1
InChIKeyDOLWNBNPIYAULE-HOTGVXAUSA-N
MW562.58 g/mol
LogP3.56
Rot. Bonds6

About (1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 139413918) has the molecular formula C28H28F2N8O3 and a molecular weight of 562.58 g/mol. Its IUPAC name is (1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID139413918
Molecular FormulaC28H28F2N8O3
Molecular Weight562.58 g/mol
Exact Mass562.23
IUPAC Name(1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCNC(=O)N1C[C@@H]2C[C@H]1CN2c1c(NC(=O)c2ccnc(-c3c(F)cccc3OC)n2)cc(F)c2c1cnn2C
InChIInChI=1S/C28H28F2N8O3/c1-4-31-28(40)38-14-15-10-16(38)13-37(15)25-17-12-33-36(2)24(17)19(30)11-21(25)35-27(39)20-8-9-32-26(34-20)23-18(29)6-5-7-22(23)41-3/h5-9,11-12,15-16H,4,10,13-14H2,1-3H3,(H,31,40)(H,35,39)/t15-,16-/m0/s1
InChIKeyDOLWNBNPIYAULE-HOTGVXAUSA-N
XLogP3.56
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 139413918) is (1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is CCNC(=O)N1C[C@@H]2C[C@H]1CN2c1c(NC(=O)c2ccnc(-c3c(F)cccc3OC)n2)cc(F)c2c1cnn2C.
What is the InChIKey of (1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DOLWNBNPIYAULE-HOTGVXAUSA-N. The full InChI is InChI=1S/C28H28F2N8O3/c1-4-31-28(40)38-14-15-10-16(38)13-37(15)25-17-12-33-36(2)24(17)19(30)11-21(25)35-27(39)20-8-9-32-26(34-20)23-18(29)6-5-7-22(23)41-3/h5-9,11-12,15-16H,4,10,13-14H2,1-3H3,(H,31,40)(H,35,39)/t15-,16-/m0/s1.
What are the key properties of (1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 562.58 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-ethyl-5-[7-fluoro-5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methylindazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 139413918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).